(6E,8S,9S,10R,11Z)-9,13-dihydroxy-8-methoxy-10,12-dimethyltrideca-6,11-dienoic acid

C16H28O5 — CID 11738131

IUPAC(6E,8S,9S,10R,11Z)-9,13-dihydroxy-8-methoxy-10,12-dimethyltrideca-6,11-dienoic acid
SMILESCO[C@@H](/C=C/CCCCC(=O)O)[C@@H](O)[C@H](C)/C=C(/C)CO
InChIInChI=1S/C16H28O5/c1-12(11-17)10-13(2)16(20)14(21-3)8-6-4-5-7-9-15(18)19/h6,8,10,13-14,16-17,20H,4-5,7,9,11H2,1-3H3,(H,18,19)/b8-6+,12-10-/t13-,14+,16+/m1/s1
InChIKeyYWAJHJNQWWFYOM-OMKFUYFESA-N
MW300.40 g/mol
LogP2.14
Rot. Bonds11

About (6E,8S,9S,10R,11Z)-9,13-dihydroxy-8-methoxy-10,12-dimethyltrideca-6,11-dienoic acid

(6E,8S,9S,10R,11Z)-9,13-dihydroxy-8-methoxy-10,12-dimethyltrideca-6,11-dienoic acid (PubChem CID 11738131) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is (6E,8S,9S,10R,11Z)-9,13-dihydroxy-8-methoxy-10,12-dimethyltrideca-6,11-dienoic acid.

Molecular Properties

Compound Name(6E,8S,9S,10R,11Z)-9,13-dihydroxy-8-methoxy-10,12-dimethyltrideca-6,11-dienoic acid
PubChem CID11738131
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name(6E,8S,9S,10R,11Z)-9,13-dihydroxy-8-methoxy-10,12-dimethyltrideca-6,11-dienoic acid
SMILESCO[C@@H](/C=C/CCCCC(=O)O)[C@@H](O)[C@H](C)/C=C(/C)CO
InChIInChI=1S/C16H28O5/c1-12(11-17)10-13(2)16(20)14(21-3)8-6-4-5-7-9-15(18)19/h6,8,10,13-14,16-17,20H,4-5,7,9,11H2,1-3H3,(H,18,19)/b8-6+,12-10-/t13-,14+,16+/m1/s1
InChIKeyYWAJHJNQWWFYOM-OMKFUYFESA-N
XLogP2.14
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E,8S,9S,10R,11Z)-9,13-dihydroxy-8-methoxy-10,12-dimethyltrideca-6,11-dienoic acid?
The IUPAC name of (6E,8S,9S,10R,11Z)-9,13-dihydroxy-8-methoxy-10,12-dimethyltrideca-6,11-dienoic acid (CID 11738131) is (6E,8S,9S,10R,11Z)-9,13-dihydroxy-8-methoxy-10,12-dimethyltrideca-6,11-dienoic acid.
What is the SMILES notation for (6E,8S,9S,10R,11Z)-9,13-dihydroxy-8-methoxy-10,12-dimethyltrideca-6,11-dienoic acid?
The canonical SMILES for (6E,8S,9S,10R,11Z)-9,13-dihydroxy-8-methoxy-10,12-dimethyltrideca-6,11-dienoic acid is CO[C@@H](/C=C/CCCCC(=O)O)[C@@H](O)[C@H](C)/C=C(/C)CO.
What is the InChIKey of (6E,8S,9S,10R,11Z)-9,13-dihydroxy-8-methoxy-10,12-dimethyltrideca-6,11-dienoic acid?
The InChIKey is YWAJHJNQWWFYOM-OMKFUYFESA-N. The full InChI is InChI=1S/C16H28O5/c1-12(11-17)10-13(2)16(20)14(21-3)8-6-4-5-7-9-15(18)19/h6,8,10,13-14,16-17,20H,4-5,7,9,11H2,1-3H3,(H,18,19)/b8-6+,12-10-/t13-,14+,16+/m1/s1.
What are the key properties of (6E,8S,9S,10R,11Z)-9,13-dihydroxy-8-methoxy-10,12-dimethyltrideca-6,11-dienoic acid?
(6E,8S,9S,10R,11Z)-9,13-dihydroxy-8-methoxy-10,12-dimethyltrideca-6,11-dienoic acid has a molecular weight of 300.40 g/mol, XLogP of 2.14, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8S,9S,10R,11Z)-9,13-dihydroxy-8-methoxy-10,12-dimethyltrideca-6,11-dienoic acid is sourced from PubChem (CID 11738131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).