acetic acid;9-methyldodecan-1-ol

C15H32O3 — CID 71407240

IUPACacetic acid;9-methyldodecan-1-ol
SMILESCC(=O)O.CCCC(C)CCCCCCCCO
InChIInChI=1S/C13H28O.C2H4O2/c1-3-10-13(2)11-8-6-4-5-7-9-12-14;1-2(3)4/h13-14H,3-12H2,1-2H3;1H3,(H,3,4)
InChIKeyCLEHRSQINUQVQP-UHFFFAOYSA-N
MW260.42 g/mol
LogP4.24
Rot. Bonds10

About acetic acid;9-methyldodecan-1-ol

acetic acid;9-methyldodecan-1-ol (PubChem CID 71407240) has the molecular formula C15H32O3 and a molecular weight of 260.42 g/mol. Its IUPAC name is acetic acid;9-methyldodecan-1-ol.

Molecular Properties

Compound Nameacetic acid;9-methyldodecan-1-ol
PubChem CID71407240
Molecular FormulaC15H32O3
Molecular Weight260.42 g/mol
Exact Mass260.24
IUPAC Nameacetic acid;9-methyldodecan-1-ol
SMILESCC(=O)O.CCCC(C)CCCCCCCCO
InChIInChI=1S/C13H28O.C2H4O2/c1-3-10-13(2)11-8-6-4-5-7-9-12-14;1-2(3)4/h13-14H,3-12H2,1-2H3;1H3,(H,3,4)
InChIKeyCLEHRSQINUQVQP-UHFFFAOYSA-N
XLogP4.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-methyloctan-1-ol
CID 14902476
acetic acid;9-methylundecan-1-ol
CID 71407241
6-methylnonane-1,1-diol;6-methylnonan-1-ol
CID 90947369
10-methylhexadecan-1-ol
CID 10244159
7-methylpentadecan-1-ol
CID 18427312
6-methylhexadecan-1-ol
CID 22027437
9-methylhexadecan-1-ol
CID 22027455
(6S)-6-methyloctadecan-1-ol
CID 162994676
8,12-dimethylicosane-1,20-diol
CID 170848864
2,15-dimethyloctadecanoic acid
CID 22251958
8-methylundecan-2-one
CID 19847213
2,10-dimethyltridecanoic acid
CID 22251986

Frequently Asked Questions

What is the IUPAC name of acetic acid;9-methyldodecan-1-ol?
The IUPAC name of acetic acid;9-methyldodecan-1-ol (CID 71407240) is acetic acid;9-methyldodecan-1-ol.
What is the SMILES notation for acetic acid;9-methyldodecan-1-ol?
The canonical SMILES for acetic acid;9-methyldodecan-1-ol is CC(=O)O.CCCC(C)CCCCCCCCO.
What is the InChIKey of acetic acid;9-methyldodecan-1-ol?
The InChIKey is CLEHRSQINUQVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O.C2H4O2/c1-3-10-13(2)11-8-6-4-5-7-9-12-14;1-2(3)4/h13-14H,3-12H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;9-methyldodecan-1-ol?
acetic acid;9-methyldodecan-1-ol has a molecular weight of 260.42 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;9-methyldodecan-1-ol is sourced from PubChem (CID 71407240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).