(Z)-8-[3-(2-ethyl-4-methylcyclopenten-1-yl)propyl]-5,11-dimethylidene-N,N-dipropyloctacos-22-en-1-amine

C47H87N — CID 156749378

IUPAC(Z)-8-[3-(2-ethyl-4-methylcyclopenten-1-yl)propyl]-5,11-dimethylidene-N,N-dipropyloctacos-22-en-1-amine
SMILESC=C(CCCCCCCCCC/C=C\CCCCC)CCC(CCCC1=C(CC)CC(C)C1)CCC(=C)CCCCN(CCC)CCC
InChIInChI=1S/C47H87N/c1-8-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-42(5)33-35-45(31-28-32-47-41-44(7)40-46(47)11-4)36-34-43(6)30-26-27-39-48(37-9-2)38-10-3/h15-16,44-45H,5-6,8-14,17-41H2,1-4,7H3/b16-15-
InChIKeyPSYDXWRQLXMUDJ-NXVVXOECSA-N
MW666.22 g/mol
LogP15.91
Rot. Bonds35

About (Z)-8-[3-(2-ethyl-4-methylcyclopenten-1-yl)propyl]-5,11-dimethylidene-N,N-dipropyloctacos-22-en-1-amine

(Z)-8-[3-(2-ethyl-4-methylcyclopenten-1-yl)propyl]-5,11-dimethylidene-N,N-dipropyloctacos-22-en-1-amine (PubChem CID 156749378) has the molecular formula C47H87N and a molecular weight of 666.22 g/mol. Its IUPAC name is (Z)-8-[3-(2-ethyl-4-methylcyclopenten-1-yl)propyl]-5,11-dimethylidene-N,N-dipropyloctacos-22-en-1-amine.

Molecular Properties

Compound Name(Z)-8-[3-(2-ethyl-4-methylcyclopenten-1-yl)propyl]-5,11-dimethylidene-N,N-dipropyloctacos-22-en-1-amine
PubChem CID156749378
Molecular FormulaC47H87N
Molecular Weight666.22 g/mol
Exact Mass665.68
IUPAC Name(Z)-8-[3-(2-ethyl-4-methylcyclopenten-1-yl)propyl]-5,11-dimethylidene-N,N-dipropyloctacos-22-en-1-amine
SMILESC=C(CCCCCCCCCC/C=C\CCCCC)CCC(CCCC1=C(CC)CC(C)C1)CCC(=C)CCCCN(CCC)CCC
InChIInChI=1S/C47H87N/c1-8-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-42(5)33-35-45(31-28-32-47-41-44(7)40-46(47)11-4)36-34-43(6)30-26-27-39-48(37-9-2)38-10-3/h15-16,44-45H,5-6,8-14,17-41H2,1-4,7H3/b16-15-
InChIKeyPSYDXWRQLXMUDJ-NXVVXOECSA-N
XLogP15.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.22
LogP ≤ 515.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (Z)-8-[3-(2-ethyl-4-methylcyclopenten-1-yl)propyl]-5,11-dimethylidene-N,N-dipropyloctacos-22-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine
CID 170077856
ethene;8-methylidene-N-octyl-N,12-dipentylheptadecan-1-amine;1,1,2,3-tetramethylcyclopentane
CID 168962286
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine
CID 166716171
14-ethyl-11-methylideneoctacosane
CID 142291477
(9Z,12Z)-N-[(9Z,12Z)-heptadeca-9,12-dienyl]-N-propyloctadeca-9,12-dien-1-amine
CID 89212218
N,N-dipropylpropan-1-amine;(Z)-octadec-9-enoic acid
CID 173188993
(13Z,16E)-3-(9,10-dimethyl-6-methylideneundecyl)-N-ethyl-N-methylhenicosa-13,16-dien-1-amine
CID 170072291
1-ethenyl-4-pentylcyclohexane;(Z)-21-ethyl-18-methylidenetetracos-6-ene
CID 156749380
N-(6-methylhept-6-enyl)-N-propyloctan-1-amine
CID 167036910
2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol
CID 87291099
N,N-dimethyl-10-methylidene-2-(8-methylidene-12-pentylheptadecyl)-14-pentylnonadecan-1-amine
CID 170071949

Frequently Asked Questions

What is the IUPAC name of (Z)-8-[3-(2-ethyl-4-methylcyclopenten-1-yl)propyl]-5,11-dimethylidene-N,N-dipropyloctacos-22-en-1-amine?
The IUPAC name of (Z)-8-[3-(2-ethyl-4-methylcyclopenten-1-yl)propyl]-5,11-dimethylidene-N,N-dipropyloctacos-22-en-1-amine (CID 156749378) is (Z)-8-[3-(2-ethyl-4-methylcyclopenten-1-yl)propyl]-5,11-dimethylidene-N,N-dipropyloctacos-22-en-1-amine.
What is the SMILES notation for (Z)-8-[3-(2-ethyl-4-methylcyclopenten-1-yl)propyl]-5,11-dimethylidene-N,N-dipropyloctacos-22-en-1-amine?
The canonical SMILES for (Z)-8-[3-(2-ethyl-4-methylcyclopenten-1-yl)propyl]-5,11-dimethylidene-N,N-dipropyloctacos-22-en-1-amine is C=C(CCCCCCCCCC/C=C\CCCCC)CCC(CCCC1=C(CC)CC(C)C1)CCC(=C)CCCCN(CCC)CCC.
What is the InChIKey of (Z)-8-[3-(2-ethyl-4-methylcyclopenten-1-yl)propyl]-5,11-dimethylidene-N,N-dipropyloctacos-22-en-1-amine?
The InChIKey is PSYDXWRQLXMUDJ-NXVVXOECSA-N. The full InChI is InChI=1S/C47H87N/c1-8-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-42(5)33-35-45(31-28-32-47-41-44(7)40-46(47)11-4)36-34-43(6)30-26-27-39-48(37-9-2)38-10-3/h15-16,44-45H,5-6,8-14,17-41H2,1-4,7H3/b16-15-.
What are the key properties of (Z)-8-[3-(2-ethyl-4-methylcyclopenten-1-yl)propyl]-5,11-dimethylidene-N,N-dipropyloctacos-22-en-1-amine?
(Z)-8-[3-(2-ethyl-4-methylcyclopenten-1-yl)propyl]-5,11-dimethylidene-N,N-dipropyloctacos-22-en-1-amine has a molecular weight of 666.22 g/mol, XLogP of 15.91, 35 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-[3-(2-ethyl-4-methylcyclopenten-1-yl)propyl]-5,11-dimethylidene-N,N-dipropyloctacos-22-en-1-amine is sourced from PubChem (CID 156749378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).