3-[(Z)-octadec-9-enoyl]oxycarbonylbut-3-enoic acid

C23H38O5 — CID 174986718

IUPAC3-[(Z)-octadec-9-enoyl]oxycarbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C23H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)28-23(27)20(2)19-21(24)25/h10-11H,2-9,12-19H2,1H3,(H,24,25)/b11-10-
InChIKeyNVIQLOJZYWRRGU-KHPPLWFESA-N
MW394.55 g/mol
LogP6.12
Rot. Bonds18

About 3-[(Z)-octadec-9-enoyl]oxycarbonylbut-3-enoic acid

3-[(Z)-octadec-9-enoyl]oxycarbonylbut-3-enoic acid (PubChem CID 174986718) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is 3-[(Z)-octadec-9-enoyl]oxycarbonylbut-3-enoic acid.

Molecular Properties

Compound Name3-[(Z)-octadec-9-enoyl]oxycarbonylbut-3-enoic acid
PubChem CID174986718
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name3-[(Z)-octadec-9-enoyl]oxycarbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C23H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)28-23(27)20(2)19-21(24)25/h10-11H,2-9,12-19H2,1H3,(H,24,25)/b11-10-
InChIKeyNVIQLOJZYWRRGU-KHPPLWFESA-N
XLogP6.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.55
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
2-methylidenebutanoyl hexanoate
CID 170553274
disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 173022555
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
sodium;hydride;octadec-9-enoyl octadec-9-enoate
CID 173290321
methyl (Z)-2-methylideneoctadec-9-enoate
CID 88735590
acetic acid;acetyl (Z)-octadec-9-enoate
CID 175114309
octadec-9-enoyl octadec-9-enoate;urea
CID 173452979

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-octadec-9-enoyl]oxycarbonylbut-3-enoic acid?
The IUPAC name of 3-[(Z)-octadec-9-enoyl]oxycarbonylbut-3-enoic acid (CID 174986718) is 3-[(Z)-octadec-9-enoyl]oxycarbonylbut-3-enoic acid.
What is the SMILES notation for 3-[(Z)-octadec-9-enoyl]oxycarbonylbut-3-enoic acid?
The canonical SMILES for 3-[(Z)-octadec-9-enoyl]oxycarbonylbut-3-enoic acid is C=C(CC(=O)O)C(=O)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 3-[(Z)-octadec-9-enoyl]oxycarbonylbut-3-enoic acid?
The InChIKey is NVIQLOJZYWRRGU-KHPPLWFESA-N. The full InChI is InChI=1S/C23H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)28-23(27)20(2)19-21(24)25/h10-11H,2-9,12-19H2,1H3,(H,24,25)/b11-10-.
What are the key properties of 3-[(Z)-octadec-9-enoyl]oxycarbonylbut-3-enoic acid?
3-[(Z)-octadec-9-enoyl]oxycarbonylbut-3-enoic acid has a molecular weight of 394.55 g/mol, XLogP of 6.12, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-octadec-9-enoyl]oxycarbonylbut-3-enoic acid is sourced from PubChem (CID 174986718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).