but-1-ene;ethane;(3Z)-hexa-1,3,5-triene;(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine;propane;prop-1-ene

C61H106N2O — CID 142935481

IUPACbut-1-ene;ethane;(3Z)-hexa-1,3,5-triene;(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine;propane;prop-1-ene
SMILESC=C/C=C\C(=C)NC(=C)/C=C\C(=C)/C(CC)=C1\C/C=C\CCCC1CCC(C)[C@@H](C)C1=CCCC(N2CCOC2)CC1.C=C/C=C\C=C.C=CC.C=CCC.CC.CC.CC.CCC
InChIInChI=1S/C39H58N2O.C6H8.C4H8.C3H8.C3H6.3C2H6/c1-8-10-16-32(5)40-33(6)23-21-31(4)38(9-2)39-20-14-12-11-13-17-36(39)24-22-30(3)34(7)35-18-15-19-37(26-25-35)41-27-28-42-29-41;1-3-5-6-4-2;1-3-4-2;2*1-3-2;3*1-2/h8,10,12,14,16,18,21,23,30,34,36-37,40H,1,4-6,9,11,13,15,17,19-20,22,24-29H2,2-3,7H3;3-6H,1-2H2;3H,1,4H2,2H3;3H2,1-2H3;3H,1H2,2H3;3*1-2H3/b14-12-,16-10-,23-21-,39-38+;6-5-;;;;;;/t30?,34-,36?,37?;;;;;;;/m1......./s1
InChIKeyDGGDGEIYUJIQQW-IODLGKSRSA-N
MW883.53 g/mol
LogP19.31
Rot. Bonds17

About but-1-ene;ethane;(3Z)-hexa-1,3,5-triene;(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine;propane;prop-1-ene

but-1-ene;ethane;(3Z)-hexa-1,3,5-triene;(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine;propane;prop-1-ene (PubChem CID 142935481) has the molecular formula C61H106N2O and a molecular weight of 883.53 g/mol. Its IUPAC name is but-1-ene;ethane;(3Z)-hexa-1,3,5-triene;(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine;propane;prop-1-ene.

Molecular Properties

Compound Namebut-1-ene;ethane;(3Z)-hexa-1,3,5-triene;(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine;propane;prop-1-ene
PubChem CID142935481
Molecular FormulaC61H106N2O
Molecular Weight883.53 g/mol
Exact Mass882.83
IUPAC Namebut-1-ene;ethane;(3Z)-hexa-1,3,5-triene;(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine;propane;prop-1-ene
SMILESC=C/C=C\C(=C)NC(=C)/C=C\C(=C)/C(CC)=C1\C/C=C\CCCC1CCC(C)[C@@H](C)C1=CCCC(N2CCOC2)CC1.C=C/C=C\C=C.C=CC.C=CCC.CC.CC.CC.CCC
InChIInChI=1S/C39H58N2O.C6H8.C4H8.C3H8.C3H6.3C2H6/c1-8-10-16-32(5)40-33(6)23-21-31(4)38(9-2)39-20-14-12-11-13-17-36(39)24-22-30(3)34(7)35-18-15-19-37(26-25-35)41-27-28-42-29-41;1-3-5-6-4-2;1-3-4-2;2*1-3-2;3*1-2/h8,10,12,14,16,18,21,23,30,34,36-37,40H,1,4-6,9,11,13,15,17,19-20,22,24-29H2,2-3,7H3;3-6H,1-2H2;3H,1,4H2,2H3;3H2,1-2H3;3H,1H2,2H3;3*1-2H3/b14-12-,16-10-,23-21-,39-38+;6-5-;;;;;;/t30?,34-,36?,37?;;;;;;;/m1......./s1
InChIKeyDGGDGEIYUJIQQW-IODLGKSRSA-N
XLogP19.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.53
LogP ≤ 519.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze but-1-ene;ethane;(3Z)-hexa-1,3,5-triene;(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine;propane;prop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of but-1-ene;ethane;(3Z)-hexa-1,3,5-triene;(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine;propane;prop-1-ene?
The IUPAC name of but-1-ene;ethane;(3Z)-hexa-1,3,5-triene;(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine;propane;prop-1-ene (CID 142935481) is but-1-ene;ethane;(3Z)-hexa-1,3,5-triene;(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine;propane;prop-1-ene.
What is the SMILES notation for but-1-ene;ethane;(3Z)-hexa-1,3,5-triene;(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine;propane;prop-1-ene?
The canonical SMILES for but-1-ene;ethane;(3Z)-hexa-1,3,5-triene;(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine;propane;prop-1-ene is C=C/C=C\C(=C)NC(=C)/C=C\C(=C)/C(CC)=C1\C/C=C\CCCC1CCC(C)[C@@H](C)C1=CCCC(N2CCOC2)CC1.C=C/C=C\C=C.C=CC.C=CCC.CC.CC.CC.CCC.
What is the InChIKey of but-1-ene;ethane;(3Z)-hexa-1,3,5-triene;(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine;propane;prop-1-ene?
The InChIKey is DGGDGEIYUJIQQW-IODLGKSRSA-N. The full InChI is InChI=1S/C39H58N2O.C6H8.C4H8.C3H8.C3H6.3C2H6/c1-8-10-16-32(5)40-33(6)23-21-31(4)38(9-2)39-20-14-12-11-13-17-36(39)24-22-30(3)34(7)35-18-15-19-37(26-25-35)41-27-28-42-29-41;1-3-5-6-4-2;1-3-4-2;2*1-3-2;3*1-2/h8,10,12,14,16,18,21,23,30,34,36-37,40H,1,4-6,9,11,13,15,17,19-20,22,24-29H2,2-3,7H3;3-6H,1-2H2;3H,1,4H2,2H3;3H2,1-2H3;3H,1H2,2H3;3*1-2H3/b14-12-,16-10-,23-21-,39-38+;6-5-;;;;;;/t30?,34-,36?,37?;;;;;;;/m1......./s1.
What are the key properties of but-1-ene;ethane;(3Z)-hexa-1,3,5-triene;(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine;propane;prop-1-ene?
but-1-ene;ethane;(3Z)-hexa-1,3,5-triene;(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine;propane;prop-1-ene has a molecular weight of 883.53 g/mol, XLogP of 19.31, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;ethane;(3Z)-hexa-1,3,5-triene;(3Z,6E)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylidene-6-[(3Z)-8-[(4R)-3-methyl-4-[5-(1,3-oxazolidin-3-yl)cyclohepten-1-yl]pentyl]cyclooct-3-en-1-ylidene]octa-1,3-dien-2-amine;propane;prop-1-ene is sourced from PubChem (CID 142935481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).