2-heptylundecan-1-ol;hexadecanoic acid

C34H70O3 — CID 175092135

IUPAC2-heptylundecan-1-ol;hexadecanoic acid
SMILESCCCCCCCCCC(CO)CCCCCCC.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H38O.C16H32O2/c1-3-5-7-9-10-12-14-16-18(17-19)15-13-11-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h18-19H,3-17H2,1-2H3;2-15H2,1H3,(H,17,18)
InChIKeyQVKWAUFWQJRAKL-UHFFFAOYSA-N
MW526.93 g/mol
LogP11.65
Rot. Bonds29

About 2-heptylundecan-1-ol;hexadecanoic acid

2-heptylundecan-1-ol;hexadecanoic acid (PubChem CID 175092135) has the molecular formula C34H70O3 and a molecular weight of 526.93 g/mol. Its IUPAC name is 2-heptylundecan-1-ol;hexadecanoic acid.

Molecular Properties

Compound Name2-heptylundecan-1-ol;hexadecanoic acid
PubChem CID175092135
Molecular FormulaC34H70O3
Molecular Weight526.93 g/mol
Exact Mass526.53
IUPAC Name2-heptylundecan-1-ol;hexadecanoic acid
SMILESCCCCCCCCCC(CO)CCCCCCC.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H38O.C16H32O2/c1-3-5-7-9-10-12-14-16-18(17-19)15-13-11-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h18-19H,3-17H2,1-2H3;2-15H2,1H3,(H,17,18)
InChIKeyQVKWAUFWQJRAKL-UHFFFAOYSA-N
XLogP11.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.93
LogP ≤ 511.65
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

23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
decanedioic acid;bis(2-ethylhexan-1-ol)
CID 161114783
9-ethyloctadecanoic acid
CID 11045212
7-ethyldodecanoic acid
CID 5282689
1-hydroxy-10-(hydroxymethyl)nonadecan-2-one
CID 59638627
(3S)-3-(hydroxymethyl)decanoic acid
CID 88616770
2-nonylundecan-1-ol
CID 14397092
2-pentyldodecan-1-ol
CID 23125768
2-tridecylheptadecan-1-ol
CID 22598247
(2S)-2-hexyldodecan-1-ol
CID 73416467
2-hexyloctan-1-ol;2-pentylheptan-1-ol
CID 175595463

Frequently Asked Questions

What is the IUPAC name of 2-heptylundecan-1-ol;hexadecanoic acid?
The IUPAC name of 2-heptylundecan-1-ol;hexadecanoic acid (CID 175092135) is 2-heptylundecan-1-ol;hexadecanoic acid.
What is the SMILES notation for 2-heptylundecan-1-ol;hexadecanoic acid?
The canonical SMILES for 2-heptylundecan-1-ol;hexadecanoic acid is CCCCCCCCCC(CO)CCCCCCC.CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 2-heptylundecan-1-ol;hexadecanoic acid?
The InChIKey is QVKWAUFWQJRAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O.C16H32O2/c1-3-5-7-9-10-12-14-16-18(17-19)15-13-11-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h18-19H,3-17H2,1-2H3;2-15H2,1H3,(H,17,18).
What are the key properties of 2-heptylundecan-1-ol;hexadecanoic acid?
2-heptylundecan-1-ol;hexadecanoic acid has a molecular weight of 526.93 g/mol, XLogP of 11.65, 29 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylundecan-1-ol;hexadecanoic acid is sourced from PubChem (CID 175092135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).