3-methylicos-3-ene

C21H42 — CID 91445266

IUPAC3-methylicos-3-ene
SMILESCCCCCCCCCCCCCCCCC=C(C)CC
InChIInChI=1S/C21H42/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3)5-2/h20H,4-19H2,1-3H3
InChIKeyQMXMRXZOEYHBHA-UHFFFAOYSA-N
MW294.57 g/mol
LogP8.21
Rot. Bonds16

About 3-methylicos-3-ene

3-methylicos-3-ene (PubChem CID 91445266) has the molecular formula C21H42 and a molecular weight of 294.57 g/mol. Its IUPAC name is 3-methylicos-3-ene.

Molecular Properties

Compound Name3-methylicos-3-ene
PubChem CID91445266
Molecular FormulaC21H42
Molecular Weight294.57 g/mol
Exact Mass294.33
IUPAC Name3-methylicos-3-ene
SMILESCCCCCCCCCCCCCCCCC=C(C)CC
InChIInChI=1S/C21H42/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3)5-2/h20H,4-19H2,1-3H3
InChIKeyQMXMRXZOEYHBHA-UHFFFAOYSA-N
XLogP8.21
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 ≤ 58.21
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

(Z)-3-methylheptadec-3-ene
CID 159647191
(Z)-3-methylpentadec-3-ene
CID 14954714
3-methyloctadec-3-ene
CID 91073568
(E)-3-methylnon-3-ene
CID 5364647
2-methyldec-2-ene;(E)-3-methyloct-3-ene
CID 158273122
4-methylhexadec-4-ene
CID 174447790
(E)-9-methylnonadec-9-ene
CID 14783585
6-methyldocos-6-ene
CID 629460
7-methylhenicos-7-ene
CID 173033031
(E)-10-methylnonadec-9-ene
CID 5364653
7-methyloctadec-7-ene
CID 123477460
2,6-dimethyltetradeca-2,6-diene
CID 57189781

Frequently Asked Questions

What is the IUPAC name of 3-methylicos-3-ene?
The IUPAC name of 3-methylicos-3-ene (CID 91445266) is 3-methylicos-3-ene.
What is the SMILES notation for 3-methylicos-3-ene?
The canonical SMILES for 3-methylicos-3-ene is CCCCCCCCCCCCCCCCC=C(C)CC.
What is the InChIKey of 3-methylicos-3-ene?
The InChIKey is QMXMRXZOEYHBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3)5-2/h20H,4-19H2,1-3H3.
What are the key properties of 3-methylicos-3-ene?
3-methylicos-3-ene has a molecular weight of 294.57 g/mol, XLogP of 8.21, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylicos-3-ene is sourced from PubChem (CID 91445266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).