2-[(3E,5E,7E)-2-hydroxytrideca-3,5,7-trienyl]oxan-4-ol

C18H30O3 — CID 170989956

IUPAC2-[(3E,5E,7E)-2-hydroxytrideca-3,5,7-trienyl]oxan-4-ol
SMILESCCCCC/C=C/C=C/C=C/C(O)CC1CC(O)CCO1
InChIInChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-16(19)14-18-15-17(20)12-13-21-18/h6-11,16-20H,2-5,12-15H2,1H3/b7-6+,9-8+,11-10+
InChIKeySQSCMSMRKZAJIQ-OBWVEWQSSA-N
MW294.44 g/mol
LogP3.53
Rot. Bonds9

About 2-[(3E,5E,7E)-2-hydroxytrideca-3,5,7-trienyl]oxan-4-ol

2-[(3E,5E,7E)-2-hydroxytrideca-3,5,7-trienyl]oxan-4-ol (PubChem CID 170989956) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-[(3E,5E,7E)-2-hydroxytrideca-3,5,7-trienyl]oxan-4-ol.

Molecular Properties

Compound Name2-[(3E,5E,7E)-2-hydroxytrideca-3,5,7-trienyl]oxan-4-ol
PubChem CID170989956
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name2-[(3E,5E,7E)-2-hydroxytrideca-3,5,7-trienyl]oxan-4-ol
SMILESCCCCC/C=C/C=C/C=C/C(O)CC1CC(O)CCO1
InChIInChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-16(19)14-18-15-17(20)12-13-21-18/h6-11,16-20H,2-5,12-15H2,1H3/b7-6+,9-8+,11-10+
InChIKeySQSCMSMRKZAJIQ-OBWVEWQSSA-N
XLogP3.53
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5E,7E)-2-hydroxytrideca-3,5,7-trienyl]oxan-4-ol?
The IUPAC name of 2-[(3E,5E,7E)-2-hydroxytrideca-3,5,7-trienyl]oxan-4-ol (CID 170989956) is 2-[(3E,5E,7E)-2-hydroxytrideca-3,5,7-trienyl]oxan-4-ol.
What is the SMILES notation for 2-[(3E,5E,7E)-2-hydroxytrideca-3,5,7-trienyl]oxan-4-ol?
The canonical SMILES for 2-[(3E,5E,7E)-2-hydroxytrideca-3,5,7-trienyl]oxan-4-ol is CCCCC/C=C/C=C/C=C/C(O)CC1CC(O)CCO1.
What is the InChIKey of 2-[(3E,5E,7E)-2-hydroxytrideca-3,5,7-trienyl]oxan-4-ol?
The InChIKey is SQSCMSMRKZAJIQ-OBWVEWQSSA-N. The full InChI is InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-16(19)14-18-15-17(20)12-13-21-18/h6-11,16-20H,2-5,12-15H2,1H3/b7-6+,9-8+,11-10+.
What are the key properties of 2-[(3E,5E,7E)-2-hydroxytrideca-3,5,7-trienyl]oxan-4-ol?
2-[(3E,5E,7E)-2-hydroxytrideca-3,5,7-trienyl]oxan-4-ol has a molecular weight of 294.44 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5E,7E)-2-hydroxytrideca-3,5,7-trienyl]oxan-4-ol is sourced from PubChem (CID 170989956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).