(2E)-3,7-dimethylocta-2,6-dien-1-ol;docosanoic acid

C32H62O3 — CID 175327394

IUPAC(2E)-3,7-dimethylocta-2,6-dien-1-ol;docosanoic acid
SMILESCC(C)=CCC/C(C)=C/CO.CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H44O2.C10H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-9(2)5-4-6-10(3)7-8-11/h2-21H2,1H3,(H,23,24);5,7,11H,4,6,8H2,1-3H3/b;10-7+
InChIKeyJYWQSPOWVDODQB-FXRCEOBJSA-N
MW494.85 g/mol
LogP10.56
Rot. Bonds24

About (2E)-3,7-dimethylocta-2,6-dien-1-ol;docosanoic acid

(2E)-3,7-dimethylocta-2,6-dien-1-ol;docosanoic acid (PubChem CID 175327394) has the molecular formula C32H62O3 and a molecular weight of 494.85 g/mol. Its IUPAC name is (2E)-3,7-dimethylocta-2,6-dien-1-ol;docosanoic acid.

Molecular Properties

Compound Name(2E)-3,7-dimethylocta-2,6-dien-1-ol;docosanoic acid
PubChem CID175327394
Molecular FormulaC32H62O3
Molecular Weight494.85 g/mol
Exact Mass494.47
IUPAC Name(2E)-3,7-dimethylocta-2,6-dien-1-ol;docosanoic acid
SMILESCC(C)=CCC/C(C)=C/CO.CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H44O2.C10H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-9(2)5-4-6-10(3)7-8-11/h2-21H2,1H3,(H,23,24);5,7,11H,4,6,8H2,1-3H3/b;10-7+
InChIKeyJYWQSPOWVDODQB-FXRCEOBJSA-N
XLogP10.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.85
LogP ≤ 510.56
H-Bond Donors ≤ 52
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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Related Compounds

heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174641388
(2E)-3,7-dimethylocta-2,6-dien-1-ol;1-hexoxyhexane
CID 174942074
(2E)-3,7-dimethylocta-2,6-dien-1-ol;propan-2-yl tetradecanoate
CID 46913634
hexadecanoic acid;3-methyl-4-nitrobut-2-en-1-ol
CID 173441559
(2E)-3,7-dimethyldodeca-2,6-dien-1-ol
CID 141351623
(6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one
CID 11442518
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 11076782
2,6-dimethyltetradeca-2,6-diene
CID 57189781
(E)-but-2-enoic acid;(2E)-3,7-dimethylocta-2,6-dien-1-ol
CID 175185571
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
(2E)-3,7-dimethylocta-2,6-dien-1-ol;hydrochloride
CID 126649589
(2Z,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 90659053

Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethylocta-2,6-dien-1-ol;docosanoic acid?
The IUPAC name of (2E)-3,7-dimethylocta-2,6-dien-1-ol;docosanoic acid (CID 175327394) is (2E)-3,7-dimethylocta-2,6-dien-1-ol;docosanoic acid.
What is the SMILES notation for (2E)-3,7-dimethylocta-2,6-dien-1-ol;docosanoic acid?
The canonical SMILES for (2E)-3,7-dimethylocta-2,6-dien-1-ol;docosanoic acid is CC(C)=CCC/C(C)=C/CO.CCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of (2E)-3,7-dimethylocta-2,6-dien-1-ol;docosanoic acid?
The InChIKey is JYWQSPOWVDODQB-FXRCEOBJSA-N. The full InChI is InChI=1S/C22H44O2.C10H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-9(2)5-4-6-10(3)7-8-11/h2-21H2,1H3,(H,23,24);5,7,11H,4,6,8H2,1-3H3/b;10-7+.
What are the key properties of (2E)-3,7-dimethylocta-2,6-dien-1-ol;docosanoic acid?
(2E)-3,7-dimethylocta-2,6-dien-1-ol;docosanoic acid has a molecular weight of 494.85 g/mol, XLogP of 10.56, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethylocta-2,6-dien-1-ol;docosanoic acid is sourced from PubChem (CID 175327394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).