6-methyl-2,3-bis(3-methylbutyl)hept-2-enoic acid

C18H34O2 — CID 141138216

IUPAC6-methyl-2,3-bis(3-methylbutyl)hept-2-enoic acid
SMILESCC(C)CCC(CCC(C)C)=C(CCC(C)C)C(=O)O
InChIInChI=1S/C18H34O2/c1-13(2)7-10-16(11-8-14(3)4)17(18(19)20)12-9-15(5)6/h13-15H,7-12H2,1-6H3,(H,19,20)
InChIKeyKFCKOLABIQSXOV-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.68
Rot. Bonds10

About 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoic acid

6-methyl-2,3-bis(3-methylbutyl)hept-2-enoic acid (PubChem CID 141138216) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoic acid.

Molecular Properties

Compound Name6-methyl-2,3-bis(3-methylbutyl)hept-2-enoic acid
PubChem CID141138216
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name6-methyl-2,3-bis(3-methylbutyl)hept-2-enoic acid
SMILESCC(C)CCC(CCC(C)C)=C(CCC(C)C)C(=O)O
InChIInChI=1S/C18H34O2/c1-13(2)7-10-16(11-8-14(3)4)17(18(19)20)12-9-15(5)6/h13-15H,7-12H2,1-6H3,(H,19,20)
InChIKeyKFCKOLABIQSXOV-UHFFFAOYSA-N
XLogP5.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-decyl-3-(3-methylbutyl)but-2-enedioic acid
CID 91206427
3-methylbutyl 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoate
CID 175036487
(Z)-3-hydroxy-2,6-dimethylhept-2-enoic acid
CID 87139174
3-hydroxy-2,6-dimethylhept-2-enoic acid
CID 140576273
copper(1+);4-methylpentanoate
CID 159345928
magnesium;hydride;4-methylpentanoic acid
CID 174689724
2,8,9-trimethyldecan-5-one
CID 162772851
4-methylpentanoic acid;2-methylpropan-1-ol;hydrate
CID 87856192
(E)-3-carbamoyl-19-methyl-2-(16-methylheptadecyl)icos-2-enoic acid
CID 166074987
acetic acid;3-methylbutylgermane
CID 175120417
4-methyl-1-[(2S,4S)-4-methylpyrrolidin-2-yl]pentan-1-one
CID 159001557
2-(2-hydroxyethyl)-3-propan-2-ylbut-2-enedioic acid
CID 91515688

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoic acid?
The IUPAC name of 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoic acid (CID 141138216) is 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoic acid.
What is the SMILES notation for 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoic acid?
The canonical SMILES for 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoic acid is CC(C)CCC(CCC(C)C)=C(CCC(C)C)C(=O)O.
What is the InChIKey of 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoic acid?
The InChIKey is KFCKOLABIQSXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-13(2)7-10-16(11-8-14(3)4)17(18(19)20)12-9-15(5)6/h13-15H,7-12H2,1-6H3,(H,19,20).
What are the key properties of 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoic acid?
6-methyl-2,3-bis(3-methylbutyl)hept-2-enoic acid has a molecular weight of 282.47 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoic acid is sourced from PubChem (CID 141138216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).