acetic acid;pentadecane-2,3-diol

C17H36O4 — CID 175167474

IUPACacetic acid;pentadecane-2,3-diol
SMILESCC(=O)O.CCCCCCCCCCCCC(O)C(C)O
InChIInChI=1S/C15H32O2.C2H4O2/c1-3-4-5-6-7-8-9-10-11-12-13-15(17)14(2)16;1-2(3)4/h14-17H,3-13H2,1-2H3;1H3,(H,3,4)
InChIKeyNHKRIBZZMFYJRK-UHFFFAOYSA-N
MW304.47 g/mol
LogP4.13
Rot. Bonds12

About acetic acid;pentadecane-2,3-diol

acetic acid;pentadecane-2,3-diol (PubChem CID 175167474) has the molecular formula C17H36O4 and a molecular weight of 304.47 g/mol. Its IUPAC name is acetic acid;pentadecane-2,3-diol.

Molecular Properties

Compound Nameacetic acid;pentadecane-2,3-diol
PubChem CID175167474
Molecular FormulaC17H36O4
Molecular Weight304.47 g/mol
Exact Mass304.26
IUPAC Nameacetic acid;pentadecane-2,3-diol
SMILESCC(=O)O.CCCCCCCCCCCCC(O)C(C)O
InChIInChI=1S/C15H32O2.C2H4O2/c1-3-4-5-6-7-8-9-10-11-12-13-15(17)14(2)16;1-2(3)4/h14-17H,3-13H2,1-2H3;1H3,(H,3,4)
InChIKeyNHKRIBZZMFYJRK-UHFFFAOYSA-N
XLogP4.13
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-dodecane-2,3-diol
CID 163394646
octane-2,3-diol;hydrochloride
CID 175007054
acetic acid;tridecan-2-ol
CID 71339808
(2S,3S)-3-hydroxy-2-methyloctadecanoic acid
CID 101438178
4-hydroxy-3-methyldecan-2-one
CID 14120382
(10R,11R)-10,11-dihydroxydodecanoic acid
CID 91394357
nonacosane-14,15-diol
CID 91509633
acetic acid;decane
CID 172853582
acetic acid;nonane
CID 174272180
acetic acid;heptatriacontan-19-amine
CID 173373447
3-methyltridecan-2-one
CID 58341645
tridecane-2,3,4-triol
CID 90443062

Frequently Asked Questions

What is the IUPAC name of acetic acid;pentadecane-2,3-diol?
The IUPAC name of acetic acid;pentadecane-2,3-diol (CID 175167474) is acetic acid;pentadecane-2,3-diol.
What is the SMILES notation for acetic acid;pentadecane-2,3-diol?
The canonical SMILES for acetic acid;pentadecane-2,3-diol is CC(=O)O.CCCCCCCCCCCCC(O)C(C)O.
What is the InChIKey of acetic acid;pentadecane-2,3-diol?
The InChIKey is NHKRIBZZMFYJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O2.C2H4O2/c1-3-4-5-6-7-8-9-10-11-12-13-15(17)14(2)16;1-2(3)4/h14-17H,3-13H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;pentadecane-2,3-diol?
acetic acid;pentadecane-2,3-diol has a molecular weight of 304.47 g/mol, XLogP of 4.13, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;pentadecane-2,3-diol is sourced from PubChem (CID 175167474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).