(6S,9E,11E,13R)-14-cyclopropyl-6,13-dihydroxytetradeca-9,11-dien-7-yn-3-one

C17H24O3 — CID 118155480

IUPAC(6S,9E,11E,13R)-14-cyclopropyl-6,13-dihydroxytetradeca-9,11-dien-7-yn-3-one
SMILESCCC(=O)CC[C@H](O)C#C/C=C/C=C/[C@H](O)CC1CC1
InChIInChI=1S/C17H24O3/c1-2-15(18)11-12-16(19)7-5-3-4-6-8-17(20)13-14-9-10-14/h3-4,6,8,14,16-17,19-20H,2,9-13H2,1H3/b4-3+,8-6+/t16-,17+/m1/s1
InChIKeyVSAZEDHPKIPGCM-VMDGBFMQSA-N
MW276.38 g/mol
LogP2.38
Rot. Bonds8

About (6S,9E,11E,13R)-14-cyclopropyl-6,13-dihydroxytetradeca-9,11-dien-7-yn-3-one

(6S,9E,11E,13R)-14-cyclopropyl-6,13-dihydroxytetradeca-9,11-dien-7-yn-3-one (PubChem CID 118155480) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (6S,9E,11E,13R)-14-cyclopropyl-6,13-dihydroxytetradeca-9,11-dien-7-yn-3-one.

Molecular Properties

Compound Name(6S,9E,11E,13R)-14-cyclopropyl-6,13-dihydroxytetradeca-9,11-dien-7-yn-3-one
PubChem CID118155480
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(6S,9E,11E,13R)-14-cyclopropyl-6,13-dihydroxytetradeca-9,11-dien-7-yn-3-one
SMILESCCC(=O)CC[C@H](O)C#C/C=C/C=C/[C@H](O)CC1CC1
InChIInChI=1S/C17H24O3/c1-2-15(18)11-12-16(19)7-5-3-4-6-8-17(20)13-14-9-10-14/h3-4,6,8,14,16-17,19-20H,2,9-13H2,1H3/b4-3+,8-6+/t16-,17+/m1/s1
InChIKeyVSAZEDHPKIPGCM-VMDGBFMQSA-N
XLogP2.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,9E,11E,13R)-14-cyclopropyl-6,13-dihydroxytetradeca-9,11-dien-7-yn-3-one?
The IUPAC name of (6S,9E,11E,13R)-14-cyclopropyl-6,13-dihydroxytetradeca-9,11-dien-7-yn-3-one (CID 118155480) is (6S,9E,11E,13R)-14-cyclopropyl-6,13-dihydroxytetradeca-9,11-dien-7-yn-3-one.
What is the SMILES notation for (6S,9E,11E,13R)-14-cyclopropyl-6,13-dihydroxytetradeca-9,11-dien-7-yn-3-one?
The canonical SMILES for (6S,9E,11E,13R)-14-cyclopropyl-6,13-dihydroxytetradeca-9,11-dien-7-yn-3-one is CCC(=O)CC[C@H](O)C#C/C=C/C=C/[C@H](O)CC1CC1.
What is the InChIKey of (6S,9E,11E,13R)-14-cyclopropyl-6,13-dihydroxytetradeca-9,11-dien-7-yn-3-one?
The InChIKey is VSAZEDHPKIPGCM-VMDGBFMQSA-N. The full InChI is InChI=1S/C17H24O3/c1-2-15(18)11-12-16(19)7-5-3-4-6-8-17(20)13-14-9-10-14/h3-4,6,8,14,16-17,19-20H,2,9-13H2,1H3/b4-3+,8-6+/t16-,17+/m1/s1.
What are the key properties of (6S,9E,11E,13R)-14-cyclopropyl-6,13-dihydroxytetradeca-9,11-dien-7-yn-3-one?
(6S,9E,11E,13R)-14-cyclopropyl-6,13-dihydroxytetradeca-9,11-dien-7-yn-3-one has a molecular weight of 276.38 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9E,11E,13R)-14-cyclopropyl-6,13-dihydroxytetradeca-9,11-dien-7-yn-3-one is sourced from PubChem (CID 118155480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).