(10Z,13Z)-1-[(3S)-oxolan-3-yl]nonadeca-10,13-dien-2-one

C23H40O2 — CID 155456381

IUPAC(10Z,13Z)-1-[(3S)-oxolan-3-yl]nonadeca-10,13-dien-2-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C[C@@H]1CCOC1
InChIInChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(24)20-22-18-19-25-21-22/h6-7,9-10,22H,2-5,8,11-21H2,1H3/b7-6-,10-9-/t22-/m0/s1
InChIKeyAQFMILBMPLWSRQ-KDTZXJSHSA-N
MW348.57 g/mol
LogP6.80
Rot. Bonds16

About (10Z,13Z)-1-[(3S)-oxolan-3-yl]nonadeca-10,13-dien-2-one

(10Z,13Z)-1-[(3S)-oxolan-3-yl]nonadeca-10,13-dien-2-one (PubChem CID 155456381) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is (10Z,13Z)-1-[(3S)-oxolan-3-yl]nonadeca-10,13-dien-2-one.

Molecular Properties

Compound Name(10Z,13Z)-1-[(3S)-oxolan-3-yl]nonadeca-10,13-dien-2-one
PubChem CID155456381
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Name(10Z,13Z)-1-[(3S)-oxolan-3-yl]nonadeca-10,13-dien-2-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C[C@@H]1CCOC1
InChIInChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(24)20-22-18-19-25-21-22/h6-7,9-10,22H,2-5,8,11-21H2,1H3/b7-6-,10-9-/t22-/m0/s1
InChIKeyAQFMILBMPLWSRQ-KDTZXJSHSA-N
XLogP6.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (10Z,13Z)-1-[(3S)-oxolan-3-yl]nonadeca-10,13-dien-2-one?
The IUPAC name of (10Z,13Z)-1-[(3S)-oxolan-3-yl]nonadeca-10,13-dien-2-one (CID 155456381) is (10Z,13Z)-1-[(3S)-oxolan-3-yl]nonadeca-10,13-dien-2-one.
What is the SMILES notation for (10Z,13Z)-1-[(3S)-oxolan-3-yl]nonadeca-10,13-dien-2-one?
The canonical SMILES for (10Z,13Z)-1-[(3S)-oxolan-3-yl]nonadeca-10,13-dien-2-one is CCCCC/C=C\C/C=C\CCCCCCCC(=O)C[C@@H]1CCOC1.
What is the InChIKey of (10Z,13Z)-1-[(3S)-oxolan-3-yl]nonadeca-10,13-dien-2-one?
The InChIKey is AQFMILBMPLWSRQ-KDTZXJSHSA-N. The full InChI is InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(24)20-22-18-19-25-21-22/h6-7,9-10,22H,2-5,8,11-21H2,1H3/b7-6-,10-9-/t22-/m0/s1.
What are the key properties of (10Z,13Z)-1-[(3S)-oxolan-3-yl]nonadeca-10,13-dien-2-one?
(10Z,13Z)-1-[(3S)-oxolan-3-yl]nonadeca-10,13-dien-2-one has a molecular weight of 348.57 g/mol, XLogP of 6.80, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z,13Z)-1-[(3S)-oxolan-3-yl]nonadeca-10,13-dien-2-one is sourced from PubChem (CID 155456381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).