3,7-dimethyl-2-propyloct-6-enoic acid

C13H24O2 — CID 91153556

IUPAC3,7-dimethyl-2-propyloct-6-enoic acid
SMILESCCCC(C(=O)O)C(C)CCC=C(C)C
InChIInChI=1S/C13H24O2/c1-5-7-12(13(14)15)11(4)9-6-8-10(2)3/h8,11-12H,5-7,9H2,1-4H3,(H,14,15)
InChIKeyRMEXSGJAFVWRMJ-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.87
Rot. Bonds7

About 3,7-dimethyl-2-propyloct-6-enoic acid

3,7-dimethyl-2-propyloct-6-enoic acid (PubChem CID 91153556) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 3,7-dimethyl-2-propyloct-6-enoic acid.

Molecular Properties

Compound Name3,7-dimethyl-2-propyloct-6-enoic acid
PubChem CID91153556
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name3,7-dimethyl-2-propyloct-6-enoic acid
SMILESCCCC(C(=O)O)C(C)CCC=C(C)C
InChIInChI=1S/C13H24O2/c1-5-7-12(13(14)15)11(4)9-6-8-10(2)3/h8,11-12H,5-7,9H2,1-4H3,(H,14,15)
InChIKeyRMEXSGJAFVWRMJ-UHFFFAOYSA-N
XLogP3.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.87
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-(1-hydroxyethyl)-6-methylhept-5-enoic acid
CID 54182717
3-methyl-2-propylpentanoic acid
CID 54305821
5,9-dimethyl-2-propan-2-yldec-8-enoic acid
CID 87889859
(E,8S)-10-hydroxy-4,8-dimethyl-2-pentan-2-yldec-4-enoic acid
CID 6476240
(7R)-6,6,7,11-tetramethyldodec-10-en-5-one
CID 87515653
2-ethyl-2,3,7-trimethyloct-6-enal
CID 54472042
2,6,10-trimethyltridec-2-en-7-ol
CID 88508201
ethane;2-propan-2-ylpentanoic acid
CID 175540570
4,8-dimethylnon-7-en-3-ol
CID 3015366
2-(1-ethoxypropan-2-yl)pentanoic acid
CID 172824174
(2S)-2-(6-methylhept-5-en-2-ylamino)hexanoic acid
CID 122044862
2-(6-methylhept-5-en-2-ylamino)hexanoic acid
CID 122039686

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-2-propyloct-6-enoic acid?
The IUPAC name of 3,7-dimethyl-2-propyloct-6-enoic acid (CID 91153556) is 3,7-dimethyl-2-propyloct-6-enoic acid.
What is the SMILES notation for 3,7-dimethyl-2-propyloct-6-enoic acid?
The canonical SMILES for 3,7-dimethyl-2-propyloct-6-enoic acid is CCCC(C(=O)O)C(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyl-2-propyloct-6-enoic acid?
The InChIKey is RMEXSGJAFVWRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-7-12(13(14)15)11(4)9-6-8-10(2)3/h8,11-12H,5-7,9H2,1-4H3,(H,14,15).
What are the key properties of 3,7-dimethyl-2-propyloct-6-enoic acid?
3,7-dimethyl-2-propyloct-6-enoic acid has a molecular weight of 212.33 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-2-propyloct-6-enoic acid is sourced from PubChem (CID 91153556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).