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

C20H32O4 — CID 11695736

IUPAC(2S,4Z)-2-[(1E,3R,4R,6Z)-3,4-dihydroxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
SMILESCCCCC/C=C\C[C@@H](O)[C@H](O)/C=C/[C@@H]1C/C=C\CCCC(=O)O1
InChIInChI=1S/C20H32O4/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/h6-7,9-10,15-19,21-22H,2-5,8,11-14H2,1H3/b9-7-,10-6-,16-15+/t17-,18+,19+/m0/s1
InChIKeyMDCUPALPRUQMSF-LWKIYNMMSA-N
MW336.47 g/mol
LogP3.83
Rot. Bonds9

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

(2S,4Z)-2-[(1E,3R,4R,6Z)-3,4-dihydroxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one (PubChem CID 11695736) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (2S,4Z)-2-[(1E,3R,4R,6Z)-3,4-dihydroxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one.

Molecular Properties

Compound Name(2S,4Z)-2-[(1E,3R,4R,6Z)-3,4-dihydroxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
PubChem CID11695736
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(2S,4Z)-2-[(1E,3R,4R,6Z)-3,4-dihydroxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
SMILESCCCCC/C=C\C[C@@H](O)[C@H](O)/C=C/[C@@H]1C/C=C\CCCC(=O)O1
InChIInChI=1S/C20H32O4/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/h6-7,9-10,15-19,21-22H,2-5,8,11-14H2,1H3/b9-7-,10-6-,16-15+/t17-,18+,19+/m0/s1
InChIKeyMDCUPALPRUQMSF-LWKIYNMMSA-N
XLogP3.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.83
H-Bond Donors ≤ 52
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 (2S,4Z)-2-[(1E,3R,4R,6Z)-3,4-dihydroxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The IUPAC name of (2S,4Z)-2-[(1E,3R,4R,6Z)-3,4-dihydroxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one (CID 11695736) is (2S,4Z)-2-[(1E,3R,4R,6Z)-3,4-dihydroxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one.
What is the SMILES notation for (2S,4Z)-2-[(1E,3R,4R,6Z)-3,4-dihydroxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The canonical SMILES for (2S,4Z)-2-[(1E,3R,4R,6Z)-3,4-dihydroxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one is CCCCC/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,4R,6Z)-3,4-dihydroxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The InChIKey is MDCUPALPRUQMSF-LWKIYNMMSA-N. The full InChI is InChI=1S/C20H32O4/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/h6-7,9-10,15-19,21-22H,2-5,8,11-14H2,1H3/b9-7-,10-6-,16-15+/t17-,18+,19+/m0/s1.
What are the key properties of (2S,4Z)-2-[(1E,3R,4R,6Z)-3,4-dihydroxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
(2S,4Z)-2-[(1E,3R,4R,6Z)-3,4-dihydroxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one has a molecular weight of 336.47 g/mol, XLogP of 3.83, 9 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,4R,6Z)-3,4-dihydroxydodeca-1,6-dienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one is sourced from PubChem (CID 11695736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).