12-methylicos-6-ene

C21H42 — CID 91498266

IUPAC12-methylicos-6-ene
SMILESCCCCCC=CCCCCC(C)CCCCCCCC
InChIInChI=1S/C21H42/c1-4-6-8-10-12-13-14-16-18-20-21(3)19-17-15-11-9-7-5-2/h12-13,21H,4-11,14-20H2,1-3H3
InChIKeyBBZOCZAGJWOORZ-UHFFFAOYSA-N
MW294.57 g/mol
LogP8.07
Rot. Bonds16

About 12-methylicos-6-ene

12-methylicos-6-ene (PubChem CID 91498266) has the molecular formula C21H42 and a molecular weight of 294.57 g/mol. Its IUPAC name is 12-methylicos-6-ene.

Molecular Properties

Compound Name12-methylicos-6-ene
PubChem CID91498266
Molecular FormulaC21H42
Molecular Weight294.57 g/mol
Exact Mass294.33
IUPAC Name12-methylicos-6-ene
SMILESCCCCCC=CCCCCC(C)CCCCCCCC
InChIInChI=1S/C21H42/c1-4-6-8-10-12-13-14-16-18-20-21(3)19-17-15-11-9-7-5-2/h12-13,21H,4-11,14-20H2,1-3H3
InChIKeyBBZOCZAGJWOORZ-UHFFFAOYSA-N
XLogP8.07
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 ≤ 58.07
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
(Z)-14-methyltricos-9-ene
CID 15730850
11-methylheptadec-6-ene
CID 91113943
(E)-20-methyloctacos-4-ene
CID 173194294
(E)-10,15-dimethyltricos-3-ene
CID 173194599
(6E,15E)-11-methylhenicosa-6,15-diene
CID 175445271
5-methylheptadec-8-ene
CID 162470798
(E)-5,17,23-trimethylheptacos-13-ene
CID 173194440
(E)-10-methyloctadec-7-ene
CID 173194246
7-methylpentadec-1-en-1-ol
CID 73444585
(E)-7-methylpentadec-1-en-1-ol
CID 18427313
9,16-dimethyltetracos-11-ene
CID 123705440

Frequently Asked Questions

What is the IUPAC name of 12-methylicos-6-ene?
The IUPAC name of 12-methylicos-6-ene (CID 91498266) is 12-methylicos-6-ene.
What is the SMILES notation for 12-methylicos-6-ene?
The canonical SMILES for 12-methylicos-6-ene is CCCCCC=CCCCCC(C)CCCCCCCC.
What is the InChIKey of 12-methylicos-6-ene?
The InChIKey is BBZOCZAGJWOORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42/c1-4-6-8-10-12-13-14-16-18-20-21(3)19-17-15-11-9-7-5-2/h12-13,21H,4-11,14-20H2,1-3H3.
What are the key properties of 12-methylicos-6-ene?
12-methylicos-6-ene has a molecular weight of 294.57 g/mol, XLogP of 8.07, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methylicos-6-ene is sourced from PubChem (CID 91498266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).