4-hydroxy-4-(2,3,9,13-tetramethyl-6-propan-2-ylidenetetradeca-2,8,12-trienyl)cyclohex-2-en-1-one

C27H42O2 — CID 91602721

IUPAC4-hydroxy-4-(2,3,9,13-tetramethyl-6-propan-2-ylidenetetradeca-2,8,12-trienyl)cyclohex-2-en-1-one
SMILESCC(C)=CCCC(C)=CCC(CCC(C)=C(C)CC1(O)C=CC(=O)CC1)=C(C)C
InChIInChI=1S/C27H42O2/c1-20(2)9-8-10-22(5)11-13-25(21(3)4)14-12-23(6)24(7)19-27(29)17-15-26(28)16-18-27/h9,11,15,17,29H,8,10,12-14,16,18-19H2,1-7H3
InChIKeyZPMVZDHJFMWRPM-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.56
Rot. Bonds10

About 4-hydroxy-4-(2,3,9,13-tetramethyl-6-propan-2-ylidenetetradeca-2,8,12-trienyl)cyclohex-2-en-1-one

4-hydroxy-4-(2,3,9,13-tetramethyl-6-propan-2-ylidenetetradeca-2,8,12-trienyl)cyclohex-2-en-1-one (PubChem CID 91602721) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is 4-hydroxy-4-(2,3,9,13-tetramethyl-6-propan-2-ylidenetetradeca-2,8,12-trienyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-4-(2,3,9,13-tetramethyl-6-propan-2-ylidenetetradeca-2,8,12-trienyl)cyclohex-2-en-1-one
PubChem CID91602721
Molecular FormulaC27H42O2
Molecular Weight398.63 g/mol
Exact Mass398.32
IUPAC Name4-hydroxy-4-(2,3,9,13-tetramethyl-6-propan-2-ylidenetetradeca-2,8,12-trienyl)cyclohex-2-en-1-one
SMILESCC(C)=CCCC(C)=CCC(CCC(C)=C(C)CC1(O)C=CC(=O)CC1)=C(C)C
InChIInChI=1S/C27H42O2/c1-20(2)9-8-10-22(5)11-13-25(21(3)4)14-12-23(6)24(7)19-27(29)17-15-26(28)16-18-27/h9,11,15,17,29H,8,10,12-14,16,18-19H2,1-7H3
InChIKeyZPMVZDHJFMWRPM-UHFFFAOYSA-N
XLogP7.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(2,3,9,13-tetramethyl-6-propan-2-ylidenetetradeca-2,8,12-trienyl)cyclohex-2-en-1-one?
The IUPAC name of 4-hydroxy-4-(2,3,9,13-tetramethyl-6-propan-2-ylidenetetradeca-2,8,12-trienyl)cyclohex-2-en-1-one (CID 91602721) is 4-hydroxy-4-(2,3,9,13-tetramethyl-6-propan-2-ylidenetetradeca-2,8,12-trienyl)cyclohex-2-en-1-one.
What is the SMILES notation for 4-hydroxy-4-(2,3,9,13-tetramethyl-6-propan-2-ylidenetetradeca-2,8,12-trienyl)cyclohex-2-en-1-one?
The canonical SMILES for 4-hydroxy-4-(2,3,9,13-tetramethyl-6-propan-2-ylidenetetradeca-2,8,12-trienyl)cyclohex-2-en-1-one is CC(C)=CCCC(C)=CCC(CCC(C)=C(C)CC1(O)C=CC(=O)CC1)=C(C)C.
What is the InChIKey of 4-hydroxy-4-(2,3,9,13-tetramethyl-6-propan-2-ylidenetetradeca-2,8,12-trienyl)cyclohex-2-en-1-one?
The InChIKey is ZPMVZDHJFMWRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O2/c1-20(2)9-8-10-22(5)11-13-25(21(3)4)14-12-23(6)24(7)19-27(29)17-15-26(28)16-18-27/h9,11,15,17,29H,8,10,12-14,16,18-19H2,1-7H3.
What are the key properties of 4-hydroxy-4-(2,3,9,13-tetramethyl-6-propan-2-ylidenetetradeca-2,8,12-trienyl)cyclohex-2-en-1-one?
4-hydroxy-4-(2,3,9,13-tetramethyl-6-propan-2-ylidenetetradeca-2,8,12-trienyl)cyclohex-2-en-1-one has a molecular weight of 398.63 g/mol, XLogP of 7.56, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(2,3,9,13-tetramethyl-6-propan-2-ylidenetetradeca-2,8,12-trienyl)cyclohex-2-en-1-one is sourced from PubChem (CID 91602721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).