(2E,6Z,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,6,10-triene-1,12-diol

C21H36O4 — CID 162872329

IUPAC(2E,6Z,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,6,10-triene-1,12-diol
SMILESC=C(C[C@@H](O)/C(C)=C/CC/C(=C/CC/C(=C\CO)CO)CO)C(C)C
InChIInChI=1S/C21H36O4/c1-16(2)18(4)13-21(25)17(3)7-5-8-19(14-23)9-6-10-20(15-24)11-12-22/h7,9,11,16,21-25H,4-6,8,10,12-15H2,1-3H3/b17-7+,19-9-,20-11+/t21-/m1/s1
InChIKeyFXDKKPYZLZGIRL-SLHWEOQASA-N
MW352.52 g/mol
LogP3.29
Rot. Bonds13

About (2E,6Z,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,6,10-triene-1,12-diol

(2E,6Z,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,6,10-triene-1,12-diol (PubChem CID 162872329) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is (2E,6Z,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,6,10-triene-1,12-diol.

Molecular Properties

Compound Name(2E,6Z,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,6,10-triene-1,12-diol
PubChem CID162872329
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name(2E,6Z,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,6,10-triene-1,12-diol
SMILESC=C(C[C@@H](O)/C(C)=C/CC/C(=C/CC/C(=C\CO)CO)CO)C(C)C
InChIInChI=1S/C21H36O4/c1-16(2)18(4)13-21(25)17(3)7-5-8-19(14-23)9-6-10-20(15-24)11-12-22/h7,9,11,16,21-25H,4-6,8,10,12-15H2,1-3H3/b17-7+,19-9-,20-11+/t21-/m1/s1
InChIKeyFXDKKPYZLZGIRL-SLHWEOQASA-N
XLogP3.29
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,6Z,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,6,10-triene-1,12-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Carveol
CID 7438
Carveol, trans-(-)-
CID 94221
Carveol, cis-(-)-
CID 330573
(+)-cis-Carveol
CID 443177
(+)-trans-Carveol
CID 443178
3-Methyl-6-(1-methylethenyl)-2-cyclohexen-1-ol
CID 527822
Cembra-2,7,11-triene-4,6-diol
CID 11109567
(-)-trans-Isopiperitenol
CID 439410
Sarcophytol A
CID 5284454
(1S,2E,4R,6R,7E,11E)-2,7,11-Cembratriene-4,6-Diol
CID 10946717
(1R,6S)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-ol
CID 11579163
p-Menth-6-en-2-ol, (2S,4S)-(+)-
CID 534485

Frequently Asked Questions

What is the IUPAC name of (2E,6Z,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,6,10-triene-1,12-diol?
The IUPAC name of (2E,6Z,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,6,10-triene-1,12-diol (CID 162872329) is (2E,6Z,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,6,10-triene-1,12-diol.
What is the SMILES notation for (2E,6Z,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,6,10-triene-1,12-diol?
The canonical SMILES for (2E,6Z,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,6,10-triene-1,12-diol is C=C(C[C@@H](O)/C(C)=C/CC/C(=C/CC/C(=C\CO)CO)CO)C(C)C.
What is the InChIKey of (2E,6Z,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,6,10-triene-1,12-diol?
The InChIKey is FXDKKPYZLZGIRL-SLHWEOQASA-N. The full InChI is InChI=1S/C21H36O4/c1-16(2)18(4)13-21(25)17(3)7-5-8-19(14-23)9-6-10-20(15-24)11-12-22/h7,9,11,16,21-25H,4-6,8,10,12-15H2,1-3H3/b17-7+,19-9-,20-11+/t21-/m1/s1.
What are the key properties of (2E,6Z,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,6,10-triene-1,12-diol?
(2E,6Z,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,6,10-triene-1,12-diol has a molecular weight of 352.52 g/mol, XLogP of 3.29, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,6,10-triene-1,12-diol is sourced from PubChem (CID 162872329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).