(5E,9E,13R)-13-hydroxy-14-methoxy-6,10,14-trimethylpentadeca-5,9-dien-2-one

C19H34O3 — CID 25015886

IUPAC(5E,9E,13R)-13-hydroxy-14-methoxy-6,10,14-trimethylpentadeca-5,9-dien-2-one
SMILESCOC(C)(C)[C@H](O)CC/C(C)=C/CC/C(C)=C/CCC(C)=O
InChIInChI=1S/C19H34O3/c1-15(11-8-12-17(3)20)9-7-10-16(2)13-14-18(21)19(4,5)22-6/h10-11,18,21H,7-9,12-14H2,1-6H3/b15-11+,16-10+/t18-/m1/s1
InChIKeyHMWOJWOBZVLXGN-CCPODNGTSA-N
MW310.48 g/mol
LogP4.59
Rot. Bonds11

About (5E,9E,13R)-13-hydroxy-14-methoxy-6,10,14-trimethylpentadeca-5,9-dien-2-one

(5E,9E,13R)-13-hydroxy-14-methoxy-6,10,14-trimethylpentadeca-5,9-dien-2-one (PubChem CID 25015886) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is (5E,9E,13R)-13-hydroxy-14-methoxy-6,10,14-trimethylpentadeca-5,9-dien-2-one.

Molecular Properties

Compound Name(5E,9E,13R)-13-hydroxy-14-methoxy-6,10,14-trimethylpentadeca-5,9-dien-2-one
PubChem CID25015886
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name(5E,9E,13R)-13-hydroxy-14-methoxy-6,10,14-trimethylpentadeca-5,9-dien-2-one
SMILESCOC(C)(C)[C@H](O)CC/C(C)=C/CC/C(C)=C/CCC(C)=O
InChIInChI=1S/C19H34O3/c1-15(11-8-12-17(3)20)9-7-10-16(2)13-14-18(21)19(4,5)22-6/h10-11,18,21H,7-9,12-14H2,1-6H3/b15-11+,16-10+/t18-/m1/s1
InChIKeyHMWOJWOBZVLXGN-CCPODNGTSA-N
XLogP4.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (5E,9E,13R)-13-hydroxy-14-methoxy-6,10,14-trimethylpentadeca-5,9-dien-2-one?
The IUPAC name of (5E,9E,13R)-13-hydroxy-14-methoxy-6,10,14-trimethylpentadeca-5,9-dien-2-one (CID 25015886) is (5E,9E,13R)-13-hydroxy-14-methoxy-6,10,14-trimethylpentadeca-5,9-dien-2-one.
What is the SMILES notation for (5E,9E,13R)-13-hydroxy-14-methoxy-6,10,14-trimethylpentadeca-5,9-dien-2-one?
The canonical SMILES for (5E,9E,13R)-13-hydroxy-14-methoxy-6,10,14-trimethylpentadeca-5,9-dien-2-one is COC(C)(C)[C@H](O)CC/C(C)=C/CC/C(C)=C/CCC(C)=O.
What is the InChIKey of (5E,9E,13R)-13-hydroxy-14-methoxy-6,10,14-trimethylpentadeca-5,9-dien-2-one?
The InChIKey is HMWOJWOBZVLXGN-CCPODNGTSA-N. The full InChI is InChI=1S/C19H34O3/c1-15(11-8-12-17(3)20)9-7-10-16(2)13-14-18(21)19(4,5)22-6/h10-11,18,21H,7-9,12-14H2,1-6H3/b15-11+,16-10+/t18-/m1/s1.
What are the key properties of (5E,9E,13R)-13-hydroxy-14-methoxy-6,10,14-trimethylpentadeca-5,9-dien-2-one?
(5E,9E,13R)-13-hydroxy-14-methoxy-6,10,14-trimethylpentadeca-5,9-dien-2-one has a molecular weight of 310.48 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E,13R)-13-hydroxy-14-methoxy-6,10,14-trimethylpentadeca-5,9-dien-2-one is sourced from PubChem (CID 25015886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).