2-(3,3-dimethylbut-1-en-2-yl)hexanoic acid

C12H22O2 — CID 121009472

IUPAC2-(3,3-dimethylbut-1-en-2-yl)hexanoic acid
SMILESC=C(C(CCCC)C(=O)O)C(C)(C)C
InChIInChI=1S/C12H22O2/c1-6-7-8-10(11(13)14)9(2)12(3,4)5/h10H,2,6-8H2,1,3-5H3,(H,13,14)
InChIKeyKFDGCIXQEARPQV-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.48
Rot. Bonds5

About 2-(3,3-dimethylbut-1-en-2-yl)hexanoic acid

2-(3,3-dimethylbut-1-en-2-yl)hexanoic acid (PubChem CID 121009472) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-(3,3-dimethylbut-1-en-2-yl)hexanoic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbut-1-en-2-yl)hexanoic acid
PubChem CID121009472
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-(3,3-dimethylbut-1-en-2-yl)hexanoic acid
SMILESC=C(C(CCCC)C(=O)O)C(C)(C)C
InChIInChI=1S/C12H22O2/c1-6-7-8-10(11(13)14)9(2)12(3,4)5/h10H,2,6-8H2,1,3-5H3,(H,13,14)
InChIKeyKFDGCIXQEARPQV-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butylpropanedioic acid;dihydrochloride
CID 87134690
magnesium;2-butylpropanedioic acid;hydride
CID 174337936
ethene;2,2,4-trimethyloctan-3-one
CID 162023724
2-nonacosylpropanedioic acid
CID 19851286
CID 87702087
CID 87702087
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
(E)-2-butyl-3-methyl-5-oxohex-3-enoic acid
CID 11715353
azane;2,7-dibutyloctanedioic acid
CID 174821009
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448
λ2-stannane;2-propylhexanoic acid
CID 174232814
copper 2-ethylhexanoic acid
CID 54604905

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbut-1-en-2-yl)hexanoic acid?
The IUPAC name of 2-(3,3-dimethylbut-1-en-2-yl)hexanoic acid (CID 121009472) is 2-(3,3-dimethylbut-1-en-2-yl)hexanoic acid.
What is the SMILES notation for 2-(3,3-dimethylbut-1-en-2-yl)hexanoic acid?
The canonical SMILES for 2-(3,3-dimethylbut-1-en-2-yl)hexanoic acid is C=C(C(CCCC)C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(3,3-dimethylbut-1-en-2-yl)hexanoic acid?
The InChIKey is KFDGCIXQEARPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-7-8-10(11(13)14)9(2)12(3,4)5/h10H,2,6-8H2,1,3-5H3,(H,13,14).
What are the key properties of 2-(3,3-dimethylbut-1-en-2-yl)hexanoic acid?
2-(3,3-dimethylbut-1-en-2-yl)hexanoic acid has a molecular weight of 198.31 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbut-1-en-2-yl)hexanoic acid is sourced from PubChem (CID 121009472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).