(E)-3-(2-methoxybutyl)hentriacont-29-en-2-one

C36H70O2 — CID 5319397

IUPAC(E)-3-(2-methoxybutyl)hentriacont-29-en-2-one
SMILESC/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(CC)OC)C(C)=O
InChIInChI=1S/C36H70O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-35(34(3)37)33-36(6-2)38-4/h5,7,35-36H,6,8-33H2,1-4H3/b7-5+
InChIKeyLBUYJOMOPXYOKL-FNORWQNLSA-N
MW534.95 g/mol
LogP12.34
Rot. Bonds31

About (E)-3-(2-methoxybutyl)hentriacont-29-en-2-one

(E)-3-(2-methoxybutyl)hentriacont-29-en-2-one (PubChem CID 5319397) has the molecular formula C36H70O2 and a molecular weight of 534.95 g/mol. Its IUPAC name is (E)-3-(2-methoxybutyl)hentriacont-29-en-2-one.

Molecular Properties

Compound Name(E)-3-(2-methoxybutyl)hentriacont-29-en-2-one
PubChem CID5319397
Molecular FormulaC36H70O2
Molecular Weight534.95 g/mol
Exact Mass534.54
IUPAC Name(E)-3-(2-methoxybutyl)hentriacont-29-en-2-one
SMILESC/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(CC)OC)C(C)=O
InChIInChI=1S/C36H70O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-35(34(3)37)33-36(6-2)38-4/h5,7,35-36H,6,8-33H2,1-4H3/b7-5+
InChIKeyLBUYJOMOPXYOKL-FNORWQNLSA-N
XLogP12.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 512.34
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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Related Compounds

Hexyldecyl Oleate
CID 6433037
Octyldodecyl Oleate
CID 6436561
Butyloctyl Oleate
CID 71587487
Isostearyl Erucate
CID 91668147
Dioctyldodecyl Dimer Dilinoleate
CID 101761572
Isostearyl Linoleate
CID 16718441
Diisopropyl dilinoleate
CID 57356744
Octyldodecyl Erucate
CID 57478457
2-decyltetradecyl (13Z)-docos-13-enoate
CID 167438138
22-Methyl-tricosanyl oleate
CID 134812243
16-Methylheptadecyl (Z)-docos-13-enoate
CID 20833829
16-Methylheptadecyl(Z)-docos-13-enoate
CID 53422653

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxybutyl)hentriacont-29-en-2-one?
The IUPAC name of (E)-3-(2-methoxybutyl)hentriacont-29-en-2-one (CID 5319397) is (E)-3-(2-methoxybutyl)hentriacont-29-en-2-one.
What is the SMILES notation for (E)-3-(2-methoxybutyl)hentriacont-29-en-2-one?
The canonical SMILES for (E)-3-(2-methoxybutyl)hentriacont-29-en-2-one is C/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(CC)OC)C(C)=O.
What is the InChIKey of (E)-3-(2-methoxybutyl)hentriacont-29-en-2-one?
The InChIKey is LBUYJOMOPXYOKL-FNORWQNLSA-N. The full InChI is InChI=1S/C36H70O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-35(34(3)37)33-36(6-2)38-4/h5,7,35-36H,6,8-33H2,1-4H3/b7-5+.
What are the key properties of (E)-3-(2-methoxybutyl)hentriacont-29-en-2-one?
(E)-3-(2-methoxybutyl)hentriacont-29-en-2-one has a molecular weight of 534.95 g/mol, XLogP of 12.34, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxybutyl)hentriacont-29-en-2-one is sourced from PubChem (CID 5319397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).