2,11-dimethylhexadec-3-ene

C18H36 — CID 123962533

IUPAC2,11-dimethylhexadec-3-ene
SMILESCCCCCC(C)CCCCCCC=CC(C)C
InChIInChI=1S/C18H36/c1-5-6-11-15-18(4)16-13-10-8-7-9-12-14-17(2)3/h12,14,17-18H,5-11,13,15-16H2,1-4H3
InChIKeyJMYNYROVOZVSTL-UHFFFAOYSA-N
MW252.49 g/mol
LogP6.76
Rot. Bonds12

About 2,11-dimethylhexadec-3-ene

2,11-dimethylhexadec-3-ene (PubChem CID 123962533) has the molecular formula C18H36 and a molecular weight of 252.49 g/mol. Its IUPAC name is 2,11-dimethylhexadec-3-ene.

Molecular Properties

Compound Name2,11-dimethylhexadec-3-ene
PubChem CID123962533
Molecular FormulaC18H36
Molecular Weight252.49 g/mol
Exact Mass252.28
IUPAC Name2,11-dimethylhexadec-3-ene
SMILESCCCCCC(C)CCCCCCC=CC(C)C
InChIInChI=1S/C18H36/c1-5-6-11-15-18(4)16-13-10-8-7-9-12-14-17(2)3/h12,14,17-18H,5-11,13,15-16H2,1-4H3
InChIKeyJMYNYROVOZVSTL-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.49
LogP ≤ 56.76
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

(E)-13-methyltetracos-6-ene
CID 173194183
12-methylicos-6-ene
CID 91498266
(Z)-14-methyltricos-9-ene
CID 15730850
11-methylheptadec-6-ene
CID 91113943
(Z)-2-methyloct-3-ene;octane
CID 159051061
(E)-20-methyloctacos-4-ene
CID 173194294
(E)-10,15-dimethyltricos-3-ene
CID 173194599
(6E,15E)-11-methylhenicosa-6,15-diene
CID 175445271
7-methylpentadec-1-en-1-ol
CID 73444585
(E)-7-methylpentadec-1-en-1-ol
CID 18427313
(E,11S)-11-methyltricos-9-ene
CID 163215390
5-methylheptadec-8-ene
CID 162470798

Frequently Asked Questions

What is the IUPAC name of 2,11-dimethylhexadec-3-ene?
The IUPAC name of 2,11-dimethylhexadec-3-ene (CID 123962533) is 2,11-dimethylhexadec-3-ene.
What is the SMILES notation for 2,11-dimethylhexadec-3-ene?
The canonical SMILES for 2,11-dimethylhexadec-3-ene is CCCCCC(C)CCCCCCC=CC(C)C.
What is the InChIKey of 2,11-dimethylhexadec-3-ene?
The InChIKey is JMYNYROVOZVSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36/c1-5-6-11-15-18(4)16-13-10-8-7-9-12-14-17(2)3/h12,14,17-18H,5-11,13,15-16H2,1-4H3.
What are the key properties of 2,11-dimethylhexadec-3-ene?
2,11-dimethylhexadec-3-ene has a molecular weight of 252.49 g/mol, XLogP of 6.76, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-dimethylhexadec-3-ene is sourced from PubChem (CID 123962533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).