but-1-ene;ethane;3-ethyl-2,5-dimethylhept-1-ene;3-ethyl-1,2-dimethyl-4-propylbenzene;(E)-3-methyloct-3-ene

C43H86 — CID 155697632

IUPACbut-1-ene;ethane;3-ethyl-2,5-dimethylhept-1-ene;3-ethyl-1,2-dimethyl-4-propylbenzene;(E)-3-methyloct-3-ene
SMILESC=C(C)C(CC)CC(C)CC.C=CCC.CC.CC.CC.CCCC/C=C(\C)CC.CCCc1ccc(C)c(C)c1CC
InChIInChI=1S/C13H20.C11H22.C9H18.C4H8.3C2H6/c1-5-7-12-9-8-10(3)11(4)13(12)6-2;1-6-10(5)8-11(7-2)9(3)4;1-4-6-7-8-9(3)5-2;1-3-4-2;3*1-2/h8-9H,5-7H2,1-4H3;10-11H,3,6-8H2,1-2,4-5H3;8H,4-7H2,1-3H3;3H,1,4H2,2H3;3*1-2H3/b;;9-8+;;;;
InChIKeyNLDOKZMSNMHFCG-TWBWSDBDSA-N
MW603.16 g/mol
LogP16.04
Rot. Bonds13

About but-1-ene;ethane;3-ethyl-2,5-dimethylhept-1-ene;3-ethyl-1,2-dimethyl-4-propylbenzene;(E)-3-methyloct-3-ene

but-1-ene;ethane;3-ethyl-2,5-dimethylhept-1-ene;3-ethyl-1,2-dimethyl-4-propylbenzene;(E)-3-methyloct-3-ene (PubChem CID 155697632) has the molecular formula C43H86 and a molecular weight of 603.16 g/mol. Its IUPAC name is but-1-ene;ethane;3-ethyl-2,5-dimethylhept-1-ene;3-ethyl-1,2-dimethyl-4-propylbenzene;(E)-3-methyloct-3-ene.

Molecular Properties

Compound Namebut-1-ene;ethane;3-ethyl-2,5-dimethylhept-1-ene;3-ethyl-1,2-dimethyl-4-propylbenzene;(E)-3-methyloct-3-ene
PubChem CID155697632
Molecular FormulaC43H86
Molecular Weight603.16 g/mol
Exact Mass602.67
IUPAC Namebut-1-ene;ethane;3-ethyl-2,5-dimethylhept-1-ene;3-ethyl-1,2-dimethyl-4-propylbenzene;(E)-3-methyloct-3-ene
SMILESC=C(C)C(CC)CC(C)CC.C=CCC.CC.CC.CC.CCCC/C=C(\C)CC.CCCc1ccc(C)c(C)c1CC
InChIInChI=1S/C13H20.C11H22.C9H18.C4H8.3C2H6/c1-5-7-12-9-8-10(3)11(4)13(12)6-2;1-6-10(5)8-11(7-2)9(3)4;1-4-6-7-8-9(3)5-2;1-3-4-2;3*1-2/h8-9H,5-7H2,1-4H3;10-11H,3,6-8H2,1-2,4-5H3;8H,4-7H2,1-3H3;3H,1,4H2,2H3;3*1-2H3/b;;9-8+;;;;
InChIKeyNLDOKZMSNMHFCG-TWBWSDBDSA-N
XLogP16.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.16
LogP ≤ 516.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze but-1-ene;ethane;3-ethyl-2,5-dimethylhept-1-ene;3-ethyl-1,2-dimethyl-4-propylbenzene;(E)-3-methyloct-3-ene with MolForge

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Related Compounds

1,2,3-trimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]benzene
CID 143728403
[2,3-dimethyl-6-[(E)-3,7,11-trimethylhexadec-11-enyl]phenyl]phosphane
CID 129151737
ethane;ethene;3-ethyl-1,2-dimethyl-4-propylbenzene;2-methylbut-1-ene;2-methylprop-1-ene;2-methylpropylbenzene;4-propan-2-ylheptane
CID 155697684
2-ethyl-3-methyl-1,4-dipropylbenzene
CID 155697581
1,2-diethyl-3,4-dimethylbenzene
CID 590292
1,2-dimethyl-3,4-dioctylbenzene
CID 175311687
but-1-ene;2,4-dimethyl-1-propylbenzene;ethane
CID 165130204
1-(bromomethyl)-2-hexadecyl-3,4-dimethylbenzene
CID 70008844
6-methyl-2-(3-methylbut-3-enyl)-3-propylaniline
CID 155697680
1-[5-butyl-2-methyl-4-(2-methylbutyl)deca-3,5-dien-3-yl]-2,3,4-trimethylbenzene
CID 123795162
(E)-3-methylnon-3-ene
CID 5364647
6-(2-methylprop-2-enyl)-2-prop-2-enyl-3-propylphenol
CID 19877287

Frequently Asked Questions

What is the IUPAC name of but-1-ene;ethane;3-ethyl-2,5-dimethylhept-1-ene;3-ethyl-1,2-dimethyl-4-propylbenzene;(E)-3-methyloct-3-ene?
The IUPAC name of but-1-ene;ethane;3-ethyl-2,5-dimethylhept-1-ene;3-ethyl-1,2-dimethyl-4-propylbenzene;(E)-3-methyloct-3-ene (CID 155697632) is but-1-ene;ethane;3-ethyl-2,5-dimethylhept-1-ene;3-ethyl-1,2-dimethyl-4-propylbenzene;(E)-3-methyloct-3-ene.
What is the SMILES notation for but-1-ene;ethane;3-ethyl-2,5-dimethylhept-1-ene;3-ethyl-1,2-dimethyl-4-propylbenzene;(E)-3-methyloct-3-ene?
The canonical SMILES for but-1-ene;ethane;3-ethyl-2,5-dimethylhept-1-ene;3-ethyl-1,2-dimethyl-4-propylbenzene;(E)-3-methyloct-3-ene is C=C(C)C(CC)CC(C)CC.C=CCC.CC.CC.CC.CCCC/C=C(\C)CC.CCCc1ccc(C)c(C)c1CC.
What is the InChIKey of but-1-ene;ethane;3-ethyl-2,5-dimethylhept-1-ene;3-ethyl-1,2-dimethyl-4-propylbenzene;(E)-3-methyloct-3-ene?
The InChIKey is NLDOKZMSNMHFCG-TWBWSDBDSA-N. The full InChI is InChI=1S/C13H20.C11H22.C9H18.C4H8.3C2H6/c1-5-7-12-9-8-10(3)11(4)13(12)6-2;1-6-10(5)8-11(7-2)9(3)4;1-4-6-7-8-9(3)5-2;1-3-4-2;3*1-2/h8-9H,5-7H2,1-4H3;10-11H,3,6-8H2,1-2,4-5H3;8H,4-7H2,1-3H3;3H,1,4H2,2H3;3*1-2H3/b;;9-8+;;;;.
What are the key properties of but-1-ene;ethane;3-ethyl-2,5-dimethylhept-1-ene;3-ethyl-1,2-dimethyl-4-propylbenzene;(E)-3-methyloct-3-ene?
but-1-ene;ethane;3-ethyl-2,5-dimethylhept-1-ene;3-ethyl-1,2-dimethyl-4-propylbenzene;(E)-3-methyloct-3-ene has a molecular weight of 603.16 g/mol, XLogP of 16.04, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;ethane;3-ethyl-2,5-dimethylhept-1-ene;3-ethyl-1,2-dimethyl-4-propylbenzene;(E)-3-methyloct-3-ene is sourced from PubChem (CID 155697632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).