(3E,6E)-henicosa-3,6-dien-1-ol

C21H40O — CID 141187941

IUPAC(3E,6E)-henicosa-3,6-dien-1-ol
SMILESCCCCCCCCCCCCCC/C=C/C/C=C/CCO
InChIInChI=1S/C21H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h15-16,18-19,22H,2-14,17,20-21H2,1H3/b16-15+,19-18+
InChIKeyAHALAFRXCNONQP-QQHFCDNLSA-N
MW308.55 g/mol
LogP6.96
Rot. Bonds17

About (3E,6E)-henicosa-3,6-dien-1-ol

(3E,6E)-henicosa-3,6-dien-1-ol (PubChem CID 141187941) has the molecular formula C21H40O and a molecular weight of 308.55 g/mol. Its IUPAC name is (3E,6E)-henicosa-3,6-dien-1-ol.

Molecular Properties

Compound Name(3E,6E)-henicosa-3,6-dien-1-ol
PubChem CID141187941
Molecular FormulaC21H40O
Molecular Weight308.55 g/mol
Exact Mass308.31
IUPAC Name(3E,6E)-henicosa-3,6-dien-1-ol
SMILESCCCCCCCCCCCCCC/C=C/C/C=C/CCO
InChIInChI=1S/C21H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h15-16,18-19,22H,2-14,17,20-21H2,1H3/b16-15+,19-18+
InChIKeyAHALAFRXCNONQP-QQHFCDNLSA-N
XLogP6.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.55
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z,6Z,9Z)-pentadeca-3,6,9-trien-1-ol
CID 14359702
heptadec-3-en-1-ol
CID 86130004
(E)-heptadec-3-en-1-ol
CID 170849265
pentadeca-6,9-dien-1-ol
CID 548865
(7Z,10Z)-hexadeca-7,10-dien-1-ol
CID 129115258
(14Z)-icosa-5,8,11,14-tetraen-1-ol
CID 175206596
icosa-5,8,11,14-tetraen-1-ol
CID 4282256
(11Z)-icosa-5,8,11,14-tetraen-1-ol
CID 175962679
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(E)-docos-9-en-1-ol
CID 23502502

Frequently Asked Questions

What is the IUPAC name of (3E,6E)-henicosa-3,6-dien-1-ol?
The IUPAC name of (3E,6E)-henicosa-3,6-dien-1-ol (CID 141187941) is (3E,6E)-henicosa-3,6-dien-1-ol.
What is the SMILES notation for (3E,6E)-henicosa-3,6-dien-1-ol?
The canonical SMILES for (3E,6E)-henicosa-3,6-dien-1-ol is CCCCCCCCCCCCCC/C=C/C/C=C/CCO.
What is the InChIKey of (3E,6E)-henicosa-3,6-dien-1-ol?
The InChIKey is AHALAFRXCNONQP-QQHFCDNLSA-N. The full InChI is InChI=1S/C21H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h15-16,18-19,22H,2-14,17,20-21H2,1H3/b16-15+,19-18+.
What are the key properties of (3E,6E)-henicosa-3,6-dien-1-ol?
(3E,6E)-henicosa-3,6-dien-1-ol has a molecular weight of 308.55 g/mol, XLogP of 6.96, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E)-henicosa-3,6-dien-1-ol is sourced from PubChem (CID 141187941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).