4-hydroxy-3,7-bis(hydroxymethyl)-11-methyl-13-(2,6,6-trimethylcyclohexen-1-yl)trideca-2,6,10-trienoic acid

C25H40O5 — CID 70362885

IUPAC4-hydroxy-3,7-bis(hydroxymethyl)-11-methyl-13-(2,6,6-trimethylcyclohexen-1-yl)trideca-2,6,10-trienoic acid
SMILESCC(=CCCC(=CCC(O)C(=CC(=O)O)CO)CO)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C25H40O5/c1-18(10-12-22-19(2)8-6-14-25(22,3)4)7-5-9-20(16-26)11-13-23(28)21(17-27)15-24(29)30/h7,11,15,23,26-28H,5-6,8-10,12-14,16-17H2,1-4H3,(H,29,30)
InChIKeyVALKIVRTFQNDQH-UHFFFAOYSA-N
MW420.59 g/mol
LogP4.69
Rot. Bonds12

About 4-hydroxy-3,7-bis(hydroxymethyl)-11-methyl-13-(2,6,6-trimethylcyclohexen-1-yl)trideca-2,6,10-trienoic acid

4-hydroxy-3,7-bis(hydroxymethyl)-11-methyl-13-(2,6,6-trimethylcyclohexen-1-yl)trideca-2,6,10-trienoic acid (PubChem CID 70362885) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is 4-hydroxy-3,7-bis(hydroxymethyl)-11-methyl-13-(2,6,6-trimethylcyclohexen-1-yl)trideca-2,6,10-trienoic acid.

Molecular Properties

Compound Name4-hydroxy-3,7-bis(hydroxymethyl)-11-methyl-13-(2,6,6-trimethylcyclohexen-1-yl)trideca-2,6,10-trienoic acid
PubChem CID70362885
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name4-hydroxy-3,7-bis(hydroxymethyl)-11-methyl-13-(2,6,6-trimethylcyclohexen-1-yl)trideca-2,6,10-trienoic acid
SMILESCC(=CCCC(=CCC(O)C(=CC(=O)O)CO)CO)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C25H40O5/c1-18(10-12-22-19(2)8-6-14-25(22,3)4)7-5-9-20(16-26)11-13-23(28)21(17-27)15-24(29)30/h7,11,15,23,26-28H,5-6,8-10,12-14,16-17H2,1-4H3,(H,29,30)
InChIKeyVALKIVRTFQNDQH-UHFFFAOYSA-N
XLogP4.69
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-en-1-ol
CID 5372328
(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
CID 11042317
(6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal
CID 165111449
(E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal
CID 15381898
(E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one
CID 167089610
(Z)-N,N,4-trimethyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enamide
CID 10588597
(2Z,4Z,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienoic acid
CID 5326825
2-hydroxy-3-[(1E,3E,7E)-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,7-trienyl]-2H-furan-5-one
CID 24896704
fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate
CID 145154298
[(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate
CID 15895494
(5R)-1,3,3-trimethyl-5-nitroso-2-[(3E,7E,11E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraenyl]cyclohexene
CID 89188416
3-(2,2-dimethylpropanoyloxy)-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoic acid
CID 67626510

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,7-bis(hydroxymethyl)-11-methyl-13-(2,6,6-trimethylcyclohexen-1-yl)trideca-2,6,10-trienoic acid?
The IUPAC name of 4-hydroxy-3,7-bis(hydroxymethyl)-11-methyl-13-(2,6,6-trimethylcyclohexen-1-yl)trideca-2,6,10-trienoic acid (CID 70362885) is 4-hydroxy-3,7-bis(hydroxymethyl)-11-methyl-13-(2,6,6-trimethylcyclohexen-1-yl)trideca-2,6,10-trienoic acid.
What is the SMILES notation for 4-hydroxy-3,7-bis(hydroxymethyl)-11-methyl-13-(2,6,6-trimethylcyclohexen-1-yl)trideca-2,6,10-trienoic acid?
The canonical SMILES for 4-hydroxy-3,7-bis(hydroxymethyl)-11-methyl-13-(2,6,6-trimethylcyclohexen-1-yl)trideca-2,6,10-trienoic acid is CC(=CCCC(=CCC(O)C(=CC(=O)O)CO)CO)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of 4-hydroxy-3,7-bis(hydroxymethyl)-11-methyl-13-(2,6,6-trimethylcyclohexen-1-yl)trideca-2,6,10-trienoic acid?
The InChIKey is VALKIVRTFQNDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5/c1-18(10-12-22-19(2)8-6-14-25(22,3)4)7-5-9-20(16-26)11-13-23(28)21(17-27)15-24(29)30/h7,11,15,23,26-28H,5-6,8-10,12-14,16-17H2,1-4H3,(H,29,30).
What are the key properties of 4-hydroxy-3,7-bis(hydroxymethyl)-11-methyl-13-(2,6,6-trimethylcyclohexen-1-yl)trideca-2,6,10-trienoic acid?
4-hydroxy-3,7-bis(hydroxymethyl)-11-methyl-13-(2,6,6-trimethylcyclohexen-1-yl)trideca-2,6,10-trienoic acid has a molecular weight of 420.59 g/mol, XLogP of 4.69, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,7-bis(hydroxymethyl)-11-methyl-13-(2,6,6-trimethylcyclohexen-1-yl)trideca-2,6,10-trienoic acid is sourced from PubChem (CID 70362885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).