acetic acid;acetyl (Z)-octadec-9-enoate

C24H44O7 — CID 175114309

IUPACacetic acid;acetyl (Z)-octadec-9-enoate
SMILESCC(=O)O.CC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)=O
InChIInChI=1S/C20H36O3.2C2H4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)23-19(2)21;2*1-2(3)4/h10-11H,3-9,12-18H2,1-2H3;2*1H3,(H,3,4)/b11-10-;;
InChIKeyLNPAHGNXIBJHQV-PQBRBDCOSA-N
MW444.61 g/mol
LogP6.30
Rot. Bonds15

About acetic acid;acetyl (Z)-octadec-9-enoate

acetic acid;acetyl (Z)-octadec-9-enoate (PubChem CID 175114309) has the molecular formula C24H44O7 and a molecular weight of 444.61 g/mol. Its IUPAC name is acetic acid;acetyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Nameacetic acid;acetyl (Z)-octadec-9-enoate
PubChem CID175114309
Molecular FormulaC24H44O7
Molecular Weight444.61 g/mol
Exact Mass444.31
IUPAC Nameacetic acid;acetyl (Z)-octadec-9-enoate
SMILESCC(=O)O.CC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)=O
InChIInChI=1S/C20H36O3.2C2H4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)23-19(2)21;2*1-2(3)4/h10-11H,3-9,12-18H2,1-2H3;2*1H3,(H,3,4)/b11-10-;;
InChIKeyLNPAHGNXIBJHQV-PQBRBDCOSA-N
XLogP6.30
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

acetyl (Z)-octadec-9-enoate
CID 11174744
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
acetyl dec-3-enoate
CID 174638238
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
acetyl butanoate;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 174570396
sodium;hydride;octadec-9-enoyl octadec-9-enoate
CID 173290321
disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 173022555
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
acetyl dodecanoate;azane
CID 174531393

Frequently Asked Questions

What is the IUPAC name of acetic acid;acetyl (Z)-octadec-9-enoate?
The IUPAC name of acetic acid;acetyl (Z)-octadec-9-enoate (CID 175114309) is acetic acid;acetyl (Z)-octadec-9-enoate.
What is the SMILES notation for acetic acid;acetyl (Z)-octadec-9-enoate?
The canonical SMILES for acetic acid;acetyl (Z)-octadec-9-enoate is CC(=O)O.CC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)=O.
What is the InChIKey of acetic acid;acetyl (Z)-octadec-9-enoate?
The InChIKey is LNPAHGNXIBJHQV-PQBRBDCOSA-N. The full InChI is InChI=1S/C20H36O3.2C2H4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)23-19(2)21;2*1-2(3)4/h10-11H,3-9,12-18H2,1-2H3;2*1H3,(H,3,4)/b11-10-;;.
What are the key properties of acetic acid;acetyl (Z)-octadec-9-enoate?
acetic acid;acetyl (Z)-octadec-9-enoate has a molecular weight of 444.61 g/mol, XLogP of 6.30, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;acetyl (Z)-octadec-9-enoate is sourced from PubChem (CID 175114309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).