2-acetyloxyhexadec-2-enoic acid

C36H64O8 — CID 161169864

IUPAC2-acetyloxyhexadec-2-enoic acid
SMILESCCCCCCCCCCCCCC=C(OC(C)=O)C(=O)O.CCCCCCCCCCCCCC=C(OC(C)=O)C(=O)O
InChIInChI=1S/2C18H32O4/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(18(20)21)22-16(2)19/h2*15H,3-14H2,1-2H3,(H,20,21)
InChIKeyURAQBRLKUHNYSO-UHFFFAOYSA-N
MW624.90 g/mol
LogP10.44
Rot. Bonds28

About 2-acetyloxyhexadec-2-enoic acid

2-acetyloxyhexadec-2-enoic acid (PubChem CID 161169864) has the molecular formula C36H64O8 and a molecular weight of 624.90 g/mol. Its IUPAC name is 2-acetyloxyhexadec-2-enoic acid.

Molecular Properties

Compound Name2-acetyloxyhexadec-2-enoic acid
PubChem CID161169864
Molecular FormulaC36H64O8
Molecular Weight624.90 g/mol
Exact Mass624.46
IUPAC Name2-acetyloxyhexadec-2-enoic acid
SMILESCCCCCCCCCCCCCC=C(OC(C)=O)C(=O)O.CCCCCCCCCCCCCC=C(OC(C)=O)C(=O)O
InChIInChI=1S/2C18H32O4/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(18(20)21)22-16(2)19/h2*15H,3-14H2,1-2H3,(H,20,21)
InChIKeyURAQBRLKUHNYSO-UHFFFAOYSA-N
XLogP10.44
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.90
LogP ≤ 510.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-acetyloxydec-2-enoic acid
CID 54342046
(Z)-2-methoxypentadec-2-enoic acid
CID 87404776
[(E)-1,1,1-trifluorododec-2-en-2-yl] acetate
CID 11369498
[(E)-1,1,1-trifluorodec-2-en-2-yl] acetate
CID 177488051
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
[(3E)-icosa-1,3-dien-3-yl] acetate
CID 142750410
(E)-2-methoxyhept-2-enoic acid
CID 87190436
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
2-nonadecylidenepropanedioic acid
CID 19832661
2-phenoxydodec-2-enoic acid
CID 67926772

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyhexadec-2-enoic acid?
The IUPAC name of 2-acetyloxyhexadec-2-enoic acid (CID 161169864) is 2-acetyloxyhexadec-2-enoic acid.
What is the SMILES notation for 2-acetyloxyhexadec-2-enoic acid?
The canonical SMILES for 2-acetyloxyhexadec-2-enoic acid is CCCCCCCCCCCCCC=C(OC(C)=O)C(=O)O.CCCCCCCCCCCCCC=C(OC(C)=O)C(=O)O.
What is the InChIKey of 2-acetyloxyhexadec-2-enoic acid?
The InChIKey is URAQBRLKUHNYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H32O4/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(18(20)21)22-16(2)19/h2*15H,3-14H2,1-2H3,(H,20,21).
What are the key properties of 2-acetyloxyhexadec-2-enoic acid?
2-acetyloxyhexadec-2-enoic acid has a molecular weight of 624.90 g/mol, XLogP of 10.44, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyhexadec-2-enoic acid is sourced from PubChem (CID 161169864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).