4-butan-2-ylheptadec-1-ene

C21H42 — CID 19792906

IUPAC4-butan-2-ylheptadec-1-ene
SMILESC=CCC(CCCCCCCCCCCCC)C(C)CC
InChIInChI=1S/C21H42/c1-5-8-9-10-11-12-13-14-15-16-17-19-21(18-6-2)20(4)7-3/h6,20-21H,2,5,7-19H2,1,3-4H3
InChIKeyKKQXXYWEEJPYHP-UHFFFAOYSA-N
MW294.57 g/mol
LogP7.93
Rot. Bonds16

About 4-butan-2-ylheptadec-1-ene

4-butan-2-ylheptadec-1-ene (PubChem CID 19792906) has the molecular formula C21H42 and a molecular weight of 294.57 g/mol. Its IUPAC name is 4-butan-2-ylheptadec-1-ene.

Molecular Properties

Compound Name4-butan-2-ylheptadec-1-ene
PubChem CID19792906
Molecular FormulaC21H42
Molecular Weight294.57 g/mol
Exact Mass294.33
IUPAC Name4-butan-2-ylheptadec-1-ene
SMILESC=CCC(CCCCCCCCCCCCC)C(C)CC
InChIInChI=1S/C21H42/c1-5-8-9-10-11-12-13-14-15-16-17-19-21(18-6-2)20(4)7-3/h6,20-21H,2,5,7-19H2,1,3-4H3
InChIKeyKKQXXYWEEJPYHP-UHFFFAOYSA-N
XLogP7.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.57
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

4-propan-2-ylnon-1-ene
CID 173177475
5-ethyl-4-methylnon-1-ene
CID 22027489
5-prop-2-enyl-4-propyldec-1-ene
CID 173236567
4-ethyl-3-methylundecane
CID 57279647
3-prop-2-enyloctan-2-ol
CID 174661731
methane;(4R)-4-propan-2-yloct-1-ene
CID 159803024
9,10-diethyloctadecane
CID 530164
14-butan-2-yltetracos-9-ene
CID 173194129
17-prop-2-enyltetratriacontane
CID 173452630
4-prop-2-enylpentadec-1-ene
CID 54427529
4-ethyl-3-methyldodec-1-ene
CID 145405438
13-nonyl-14-prop-2-enylhexacosanedioic acid
CID 123780538

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylheptadec-1-ene?
The IUPAC name of 4-butan-2-ylheptadec-1-ene (CID 19792906) is 4-butan-2-ylheptadec-1-ene.
What is the SMILES notation for 4-butan-2-ylheptadec-1-ene?
The canonical SMILES for 4-butan-2-ylheptadec-1-ene is C=CCC(CCCCCCCCCCCCC)C(C)CC.
What is the InChIKey of 4-butan-2-ylheptadec-1-ene?
The InChIKey is KKQXXYWEEJPYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42/c1-5-8-9-10-11-12-13-14-15-16-17-19-21(18-6-2)20(4)7-3/h6,20-21H,2,5,7-19H2,1,3-4H3.
What are the key properties of 4-butan-2-ylheptadec-1-ene?
4-butan-2-ylheptadec-1-ene has a molecular weight of 294.57 g/mol, XLogP of 7.93, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylheptadec-1-ene is sourced from PubChem (CID 19792906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).