(2S,4Z)-2-[(1E,3R,4S,6Z,9Z)-3,4-dihydroxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one

C20H30O4 — CID 44575276

IUPAC(2S,4Z)-2-[(1E,3R,4S,6Z,9Z)-3,4-dihydroxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
SMILESCC/C=C\C/C=C\C[C@H](O)[C@H](O)/C=C/[C@@H]1C/C=C\CCCC(=O)O1
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-10-13-18(21)19(22)16-15-17-12-9-7-8-11-14-20(23)24-17/h3-4,6-7,9-10,15-19,21-22H,2,5,8,11-14H2,1H3/b4-3-,9-7-,10-6-,16-15+/t17-,18-,19+/m0/s1
InChIKeyOIBRTSVGCWTYLU-VYXNFCKLSA-N
MW334.46 g/mol
LogP3.61
Rot. Bonds8

About (2S,4Z)-2-[(1E,3R,4S,6Z,9Z)-3,4-dihydroxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one

(2S,4Z)-2-[(1E,3R,4S,6Z,9Z)-3,4-dihydroxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one (PubChem CID 44575276) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2S,4Z)-2-[(1E,3R,4S,6Z,9Z)-3,4-dihydroxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one.

Molecular Properties

Compound Name(2S,4Z)-2-[(1E,3R,4S,6Z,9Z)-3,4-dihydroxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
PubChem CID44575276
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(2S,4Z)-2-[(1E,3R,4S,6Z,9Z)-3,4-dihydroxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
SMILESCC/C=C\C/C=C\C[C@H](O)[C@H](O)/C=C/[C@@H]1C/C=C\CCCC(=O)O1
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-10-13-18(21)19(22)16-15-17-12-9-7-8-11-14-20(23)24-17/h3-4,6-7,9-10,15-19,21-22H,2,5,8,11-14H2,1H3/b4-3-,9-7-,10-6-,16-15+/t17-,18-,19+/m0/s1
InChIKeyOIBRTSVGCWTYLU-VYXNFCKLSA-N
XLogP3.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2S,4Z)-2-[(1E,3R,4S,6Z,9Z)-3,4-dihydroxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The IUPAC name of (2S,4Z)-2-[(1E,3R,4S,6Z,9Z)-3,4-dihydroxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one (CID 44575276) is (2S,4Z)-2-[(1E,3R,4S,6Z,9Z)-3,4-dihydroxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one.
What is the SMILES notation for (2S,4Z)-2-[(1E,3R,4S,6Z,9Z)-3,4-dihydroxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The canonical SMILES for (2S,4Z)-2-[(1E,3R,4S,6Z,9Z)-3,4-dihydroxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one is CC/C=C\C/C=C\C[C@H](O)[C@H](O)/C=C/[C@@H]1C/C=C\CCCC(=O)O1.
What is the InChIKey of (2S,4Z)-2-[(1E,3R,4S,6Z,9Z)-3,4-dihydroxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The InChIKey is OIBRTSVGCWTYLU-VYXNFCKLSA-N. The full InChI is InChI=1S/C20H30O4/c1-2-3-4-5-6-10-13-18(21)19(22)16-15-17-12-9-7-8-11-14-20(23)24-17/h3-4,6-7,9-10,15-19,21-22H,2,5,8,11-14H2,1H3/b4-3-,9-7-,10-6-,16-15+/t17-,18-,19+/m0/s1.
What are the key properties of (2S,4Z)-2-[(1E,3R,4S,6Z,9Z)-3,4-dihydroxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
(2S,4Z)-2-[(1E,3R,4S,6Z,9Z)-3,4-dihydroxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one has a molecular weight of 334.46 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4Z)-2-[(1E,3R,4S,6Z,9Z)-3,4-dihydroxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one is sourced from PubChem (CID 44575276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).