(3E,6S,7E,9E)-17-(furan-2-yl)heptadeca-3,7,9-trien-6-ol

C21H32O2 — CID 162975231

IUPAC(3E,6S,7E,9E)-17-(furan-2-yl)heptadeca-3,7,9-trien-6-ol
SMILESCC/C=C/C[C@H](O)/C=C/C=C/CCCCCCCc1ccco1
InChIInChI=1S/C21H32O2/c1-2-3-11-15-20(22)16-12-9-7-5-4-6-8-10-13-17-21-18-14-19-23-21/h3,7,9,11-12,14,16,18-20,22H,2,4-6,8,10,13,15,17H2,1H3/b9-7+,11-3+,16-12+/t20-/m0/s1
InChIKeyGTXGAFVOCLTKJL-CBJDEKPLSA-N
MW316.49 g/mol
LogP5.99
Rot. Bonds13

About (3E,6S,7E,9E)-17-(furan-2-yl)heptadeca-3,7,9-trien-6-ol

(3E,6S,7E,9E)-17-(furan-2-yl)heptadeca-3,7,9-trien-6-ol (PubChem CID 162975231) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (3E,6S,7E,9E)-17-(furan-2-yl)heptadeca-3,7,9-trien-6-ol.

Molecular Properties

Compound Name(3E,6S,7E,9E)-17-(furan-2-yl)heptadeca-3,7,9-trien-6-ol
PubChem CID162975231
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(3E,6S,7E,9E)-17-(furan-2-yl)heptadeca-3,7,9-trien-6-ol
SMILESCC/C=C/C[C@H](O)/C=C/C=C/CCCCCCCc1ccco1
InChIInChI=1S/C21H32O2/c1-2-3-11-15-20(22)16-12-9-7-5-4-6-8-10-13-17-21-18-14-19-23-21/h3,7,9,11-12,14,16,18-20,22H,2,4-6,8,10,13,15,17H2,1H3/b9-7+,11-3+,16-12+/t20-/m0/s1
InChIKeyGTXGAFVOCLTKJL-CBJDEKPLSA-N
XLogP5.99
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(9Z,11E,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid
CID 10469728
(3Z,6Z,10Z,12Z)-octadeca-3,6,10,12-tetraen-9-ol
CID 91320303
2-[(6Z,9Z)-heptadeca-6,9-dienyl]furan
CID 67684448
(3Z,7E,9Z,12Z)-octadeca-3,7,9,12-tetraen-6-ol
CID 89023941
methyl (9Z,11E,15Z)-13-hydroxyoctadeca-9,11,15-trienoate
CID 10448018
methyl (9Z,11E,15Z)-13-hydroxy(114C)octadeca-9,11,15-trienoate
CID 10244902
sodium (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate
CID 153310855
methyl (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate
CID 153310865
(16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxy-N-oxotetratriaconta-16,19,22,25,27,31-hexaenamide
CID 162756964
methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate
CID 153310868
(5E,8E,11E,13E,15S,17E)-15-hydroxyicosa-5,8,11,13,17-pentaenoic acid
CID 71771411
11-hydroxyicosa-5,8,12,14,17-pentaenoic acid
CID 53394253

Frequently Asked Questions

What is the IUPAC name of (3E,6S,7E,9E)-17-(furan-2-yl)heptadeca-3,7,9-trien-6-ol?
The IUPAC name of (3E,6S,7E,9E)-17-(furan-2-yl)heptadeca-3,7,9-trien-6-ol (CID 162975231) is (3E,6S,7E,9E)-17-(furan-2-yl)heptadeca-3,7,9-trien-6-ol.
What is the SMILES notation for (3E,6S,7E,9E)-17-(furan-2-yl)heptadeca-3,7,9-trien-6-ol?
The canonical SMILES for (3E,6S,7E,9E)-17-(furan-2-yl)heptadeca-3,7,9-trien-6-ol is CC/C=C/C[C@H](O)/C=C/C=C/CCCCCCCc1ccco1.
What is the InChIKey of (3E,6S,7E,9E)-17-(furan-2-yl)heptadeca-3,7,9-trien-6-ol?
The InChIKey is GTXGAFVOCLTKJL-CBJDEKPLSA-N. The full InChI is InChI=1S/C21H32O2/c1-2-3-11-15-20(22)16-12-9-7-5-4-6-8-10-13-17-21-18-14-19-23-21/h3,7,9,11-12,14,16,18-20,22H,2,4-6,8,10,13,15,17H2,1H3/b9-7+,11-3+,16-12+/t20-/m0/s1.
What are the key properties of (3E,6S,7E,9E)-17-(furan-2-yl)heptadeca-3,7,9-trien-6-ol?
(3E,6S,7E,9E)-17-(furan-2-yl)heptadeca-3,7,9-trien-6-ol has a molecular weight of 316.49 g/mol, XLogP of 5.99, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6S,7E,9E)-17-(furan-2-yl)heptadeca-3,7,9-trien-6-ol is sourced from PubChem (CID 162975231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).