acetic acid;9-methylundecan-1-ol

C14H30O3 — CID 71407241

IUPACacetic acid;9-methylundecan-1-ol
SMILESCC(=O)O.CCC(C)CCCCCCCCO
InChIInChI=1S/C12H26O.C2H4O2/c1-3-12(2)10-8-6-4-5-7-9-11-13;1-2(3)4/h12-13H,3-11H2,1-2H3;1H3,(H,3,4)
InChIKeyKVVNEHGFCSZPGB-UHFFFAOYSA-N
MW246.39 g/mol
LogP3.85
Rot. Bonds9

About acetic acid;9-methylundecan-1-ol

acetic acid;9-methylundecan-1-ol (PubChem CID 71407241) has the molecular formula C14H30O3 and a molecular weight of 246.39 g/mol. Its IUPAC name is acetic acid;9-methylundecan-1-ol.

Molecular Properties

Compound Nameacetic acid;9-methylundecan-1-ol
PubChem CID71407241
Molecular FormulaC14H30O3
Molecular Weight246.39 g/mol
Exact Mass246.22
IUPAC Nameacetic acid;9-methylundecan-1-ol
SMILESCC(=O)O.CCC(C)CCCCCCCCO
InChIInChI=1S/C12H26O.C2H4O2/c1-3-12(2)10-8-6-4-5-7-9-11-13;1-2(3)4/h12-13H,3-11H2,1-2H3;1H3,(H,3,4)
InChIKeyKVVNEHGFCSZPGB-UHFFFAOYSA-N
XLogP3.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 53.85
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

(11S)-11-methyltridecan-1-ol
CID 71389600
(7S)-7-methylnonan-1-ol
CID 11105641
(10S)-10-methyldodecan-1-ol
CID 11715372
14-methylhexadecan-1-ol
CID 5283264
acetic acid;9-methyldodecan-1-ol
CID 71407240
(18R)-18-methylicosanoic acid
CID 71587706
acetic acid;2,6-dimethyloctane;hexane;2-methylheptane
CID 173300311
acetic acid;2-ethylhexane-1,6-diol
CID 175223749
(4R,8S)-4,8-dimethyldecan-1-ol
CID 121007505
4,7-dimethylnonan-1-ol
CID 87272409
4-[4-(5-methylheptyl)piperazin-1-yl]butan-1-ol
CID 156729440
8,12-dimethylicosane-1,20-diol
CID 170848864

Frequently Asked Questions

What is the IUPAC name of acetic acid;9-methylundecan-1-ol?
The IUPAC name of acetic acid;9-methylundecan-1-ol (CID 71407241) is acetic acid;9-methylundecan-1-ol.
What is the SMILES notation for acetic acid;9-methylundecan-1-ol?
The canonical SMILES for acetic acid;9-methylundecan-1-ol is CC(=O)O.CCC(C)CCCCCCCCO.
What is the InChIKey of acetic acid;9-methylundecan-1-ol?
The InChIKey is KVVNEHGFCSZPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O.C2H4O2/c1-3-12(2)10-8-6-4-5-7-9-11-13;1-2(3)4/h12-13H,3-11H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;9-methylundecan-1-ol?
acetic acid;9-methylundecan-1-ol has a molecular weight of 246.39 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;9-methylundecan-1-ol is sourced from PubChem (CID 71407241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).