Cavipetin C

C24H36O4 — CID 14527070

IUPAC[(2E,6E,10E,14E)-3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenyl] (E)-3-hydroxy-2-methylprop-2-enoate
SMILESC/C(=C\CC/C(=C/COC(=O)/C(=C/O)/C)/C)/CC/C=C(\C)/CC/C=C(\C)/C=O
InChIInChI=1S/C24H36O4/c1-19(9-6-10-20(2)12-8-14-22(4)17-25)11-7-13-21(3)15-16-28-24(27)23(5)18-26/h10-11,14-15,17-18,26H,6-9,12-13,16H2,1-5H3/b19-11+,20-10+,21-15+,22-14+,23-18+
InChIKeyJYQVRBSGMTVCKG-JIDRUIINSA-N
MW388.50 g/mol
LogP6.60
Rot. Bonds14

About Cavipetin C

Cavipetin C (PubChem CID 14527070) has the molecular formula C24H36O4 and a molecular weight of 388.50 g/mol. Its IUPAC name is [(2E,6E,10E,14E)-3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenyl] (E)-3-hydroxy-2-methylprop-2-enoate.

Molecular Properties

Compound NameCavipetin C
PubChem CID14527070
Molecular FormulaC24H36O4
Molecular Weight388.50 g/mol
Exact Mass388.26
IUPAC Name[(2E,6E,10E,14E)-3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenyl] (E)-3-hydroxy-2-methylprop-2-enoate
SMILESC/C(=C\CC/C(=C/COC(=O)/C(=C/O)/C)/C)/CC/C=C(\C)/CC/C=C(\C)/C=O
InChIInChI=1S/C24H36O4/c1-19(9-6-10-20(2)12-8-14-22(4)17-25)11-7-13-21(3)15-16-28-24(27)23(5)18-26/h10-11,14-15,17-18,26H,6-9,12-13,16H2,1-5H3/b19-11+,20-10+,21-15+,22-14+,23-18+
InChIKeyJYQVRBSGMTVCKG-JIDRUIINSA-N
XLogP6.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity646

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Cavipetin B
CID 11237396
Cavipetin A
CID 14527061
Cavipetin D
CID 14527064
Boletinin I
CID 11154271
Boletinin J
CID 11362497
Boletinin F
CID 11429615
Boletinin E
CID 11475209
Boletinin H
CID 11475609
Boletinin G
CID 11750010
(2E,6E)-8-{[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-2,6-dimethylocta-2,6-dienoic acid
CID 53262794
(2E,6E)-8-{[(2E,6E)-8-acetoxy-2,6-dimethylocta-2,6-dienoyl]oxy}-2,6-dimethylocta-2,6-dienoic acid
CID 53355888
3,7,11-Trimethyldodeca-2,6,10-trienyl 2-methylbut-2-enoate
CID 54561320

Frequently Asked Questions

What is the IUPAC name of Cavipetin C?
The IUPAC name of Cavipetin C (CID 14527070) is [(2E,6E,10E,14E)-3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenyl] (E)-3-hydroxy-2-methylprop-2-enoate.
What is the SMILES notation for Cavipetin C?
The canonical SMILES for Cavipetin C is C/C(=C\CC/C(=C/COC(=O)/C(=C/O)/C)/C)/CC/C=C(\C)/CC/C=C(\C)/C=O.
What is the InChIKey of Cavipetin C?
The InChIKey is JYQVRBSGMTVCKG-JIDRUIINSA-N. The full InChI is InChI=1S/C24H36O4/c1-19(9-6-10-20(2)12-8-14-22(4)17-25)11-7-13-21(3)15-16-28-24(27)23(5)18-26/h10-11,14-15,17-18,26H,6-9,12-13,16H2,1-5H3/b19-11+,20-10+,21-15+,22-14+,23-18+.
What are the key properties of Cavipetin C?
Cavipetin C has a molecular weight of 388.50 g/mol, XLogP of 6.60, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Cavipetin C is sourced from PubChem (CID 14527070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).