4,5-dimethylicos-6-ene

C22H44 — CID 72645531

IUPAC4,5-dimethylicos-6-ene
SMILESCCCCCCCCCCCCCC=CC(C)C(C)CCC
InChIInChI=1S/C22H44/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22(4)21(3)19-6-2/h18,20-22H,5-17,19H2,1-4H3
InChIKeyGWMNTSNFUICZEX-UHFFFAOYSA-N
MW308.59 g/mol
LogP8.32
Rot. Bonds16

About 4,5-dimethylicos-6-ene

4,5-dimethylicos-6-ene (PubChem CID 72645531) has the molecular formula C22H44 and a molecular weight of 308.59 g/mol. Its IUPAC name is 4,5-dimethylicos-6-ene.

Molecular Properties

Compound Name4,5-dimethylicos-6-ene
PubChem CID72645531
Molecular FormulaC22H44
Molecular Weight308.59 g/mol
Exact Mass308.34
IUPAC Name4,5-dimethylicos-6-ene
SMILESCCCCCCCCCCCCCC=CC(C)C(C)CCC
InChIInChI=1S/C22H44/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22(4)21(3)19-6-2/h18,20-22H,5-17,19H2,1-4H3
InChIKeyGWMNTSNFUICZEX-UHFFFAOYSA-N
XLogP8.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.59
LogP ≤ 58.32
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)-5,6-dimethylhexadec-7-ene
CID 173368393
(E,11S)-11-methyltricos-9-ene
CID 163215390
(E)-10-methylheptadec-8-ene
CID 10923034
5-methylpentadec-6-ene
CID 123440014
(E,2S,3S)-3-methylundec-4-en-2-ol
CID 10465011
5-methyldodec-6-ene
CID 86165480
3-methyltetradec-4-ene
CID 123180851
7-methylhexadec-5-ene
CID 150059561
(E)-3-methylundec-4-en-1-ol
CID 121006781
(E)-3-methyldec-4-ene
CID 5364642
9-hexan-2-ylpentadec-7-ene
CID 57270482
2-chlorodec-3-ene
CID 71337420

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylicos-6-ene?
The IUPAC name of 4,5-dimethylicos-6-ene (CID 72645531) is 4,5-dimethylicos-6-ene.
What is the SMILES notation for 4,5-dimethylicos-6-ene?
The canonical SMILES for 4,5-dimethylicos-6-ene is CCCCCCCCCCCCCC=CC(C)C(C)CCC.
What is the InChIKey of 4,5-dimethylicos-6-ene?
The InChIKey is GWMNTSNFUICZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22(4)21(3)19-6-2/h18,20-22H,5-17,19H2,1-4H3.
What are the key properties of 4,5-dimethylicos-6-ene?
4,5-dimethylicos-6-ene has a molecular weight of 308.59 g/mol, XLogP of 8.32, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylicos-6-ene is sourced from PubChem (CID 72645531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).