(3S,7R,9S)-2,9,13-trimethyl-5-methylidenetetradec-12-ene-3,7-diol

C18H34O2 — CID 138976111

IUPAC(3S,7R,9S)-2,9,13-trimethyl-5-methylidenetetradec-12-ene-3,7-diol
SMILESC=C(C[C@H](O)C[C@@H](C)CCC=C(C)C)C[C@H](O)C(C)C
InChIInChI=1S/C18H34O2/c1-13(2)8-7-9-15(5)10-17(19)11-16(6)12-18(20)14(3)4/h8,14-15,17-20H,6-7,9-12H2,1-5H3/t15-,17+,18-/m0/s1
InChIKeyYAJFDUQQFZJHCH-JQHSSLGASA-N
MW282.47 g/mol
LogP4.47
Rot. Bonds10

About (3S,7R,9S)-2,9,13-trimethyl-5-methylidenetetradec-12-ene-3,7-diol

(3S,7R,9S)-2,9,13-trimethyl-5-methylidenetetradec-12-ene-3,7-diol (PubChem CID 138976111) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is (3S,7R,9S)-2,9,13-trimethyl-5-methylidenetetradec-12-ene-3,7-diol.

Molecular Properties

Compound Name(3S,7R,9S)-2,9,13-trimethyl-5-methylidenetetradec-12-ene-3,7-diol
PubChem CID138976111
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name(3S,7R,9S)-2,9,13-trimethyl-5-methylidenetetradec-12-ene-3,7-diol
SMILESC=C(C[C@H](O)C[C@@H](C)CCC=C(C)C)C[C@H](O)C(C)C
InChIInChI=1S/C18H34O2/c1-13(2)8-7-9-15(5)10-17(19)11-16(6)12-18(20)14(3)4/h8,14-15,17-20H,6-7,9-12H2,1-5H3/t15-,17+,18-/m0/s1
InChIKeyYAJFDUQQFZJHCH-JQHSSLGASA-N
XLogP4.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6S)-6,10-dimethylundeca-1,9-dien-4-ol
CID 11030747
6,10-dimethylundeca-1,9-dien-4-ol
CID 11019804
[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate
CID 166747683
(5R)-5,9-dimethyldeca-1,8-dien-3-ol
CID 10986927
(6R,10R)-2,6,10,14-tetramethyl-7-methylidenepentadeca-2,13-dien-8-one
CID 11312339
2-hydroxy-4,8-dimethylnon-7-enenitrile
CID 59050259
2,5,9-trimethyldeca-1,8-dien-3-one
CID 71382341
(2R)-2,6-dimethylhept-5-en-1-amine
CID 163211564
(2Z,4S,6R)-6,10-dimethylundeca-2,9-dien-4-ol
CID 139824549
5,9-dimethyldeca-1,8-dien-3-one
CID 85299318
5,9-dimethyldeca-1,8-diene
CID 12578605
(2Z)-3-fluoro-5,9-dimethyldeca-2,8-dien-1-ol
CID 138375732

Frequently Asked Questions

What is the IUPAC name of (3S,7R,9S)-2,9,13-trimethyl-5-methylidenetetradec-12-ene-3,7-diol?
The IUPAC name of (3S,7R,9S)-2,9,13-trimethyl-5-methylidenetetradec-12-ene-3,7-diol (CID 138976111) is (3S,7R,9S)-2,9,13-trimethyl-5-methylidenetetradec-12-ene-3,7-diol.
What is the SMILES notation for (3S,7R,9S)-2,9,13-trimethyl-5-methylidenetetradec-12-ene-3,7-diol?
The canonical SMILES for (3S,7R,9S)-2,9,13-trimethyl-5-methylidenetetradec-12-ene-3,7-diol is C=C(C[C@H](O)C[C@@H](C)CCC=C(C)C)C[C@H](O)C(C)C.
What is the InChIKey of (3S,7R,9S)-2,9,13-trimethyl-5-methylidenetetradec-12-ene-3,7-diol?
The InChIKey is YAJFDUQQFZJHCH-JQHSSLGASA-N. The full InChI is InChI=1S/C18H34O2/c1-13(2)8-7-9-15(5)10-17(19)11-16(6)12-18(20)14(3)4/h8,14-15,17-20H,6-7,9-12H2,1-5H3/t15-,17+,18-/m0/s1.
What are the key properties of (3S,7R,9S)-2,9,13-trimethyl-5-methylidenetetradec-12-ene-3,7-diol?
(3S,7R,9S)-2,9,13-trimethyl-5-methylidenetetradec-12-ene-3,7-diol has a molecular weight of 282.47 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,9S)-2,9,13-trimethyl-5-methylidenetetradec-12-ene-3,7-diol is sourced from PubChem (CID 138976111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).