ethane;2-methyl-4-(6-methylhept-6-enyl)-1-octylbenzene

C25H44 — CID 142267466

IUPACethane;2-methyl-4-(6-methylhept-6-enyl)-1-octylbenzene
SMILESC=C(C)CCCCCc1ccc(CCCCCCCC)c(C)c1.CC
InChIInChI=1S/C23H38.C2H6/c1-5-6-7-8-9-13-16-23-18-17-22(19-21(23)4)15-12-10-11-14-20(2)3;1-2/h17-19H,2,5-16H2,1,3-4H3;1-2H3
InChIKeySITOARSZCOTFTP-UHFFFAOYSA-N
MW344.63 g/mol
LogP8.60
Rot. Bonds13

About ethane;2-methyl-4-(6-methylhept-6-enyl)-1-octylbenzene

ethane;2-methyl-4-(6-methylhept-6-enyl)-1-octylbenzene (PubChem CID 142267466) has the molecular formula C25H44 and a molecular weight of 344.63 g/mol. Its IUPAC name is ethane;2-methyl-4-(6-methylhept-6-enyl)-1-octylbenzene.

Molecular Properties

Compound Nameethane;2-methyl-4-(6-methylhept-6-enyl)-1-octylbenzene
PubChem CID142267466
Molecular FormulaC25H44
Molecular Weight344.63 g/mol
Exact Mass344.34
IUPAC Nameethane;2-methyl-4-(6-methylhept-6-enyl)-1-octylbenzene
SMILESC=C(C)CCCCCc1ccc(CCCCCCCC)c(C)c1.CC
InChIInChI=1S/C23H38.C2H6/c1-5-6-7-8-9-13-16-23-18-17-22(19-21(23)4)15-12-10-11-14-20(2)3;1-2/h17-19H,2,5-16H2,1,3-4H3;1-2H3
InChIKeySITOARSZCOTFTP-UHFFFAOYSA-N
XLogP8.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.63
LogP ≤ 58.60
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-ethyl-2-methyl-1-(8-methylnon-8-enyl)benzene
CID 174085022
1,2-dimethyl-4-(4-methylidenedodecyl)benzene
CID 123685669
4-ethyl-2-methyl-1-pentylbenzene
CID 143596455
1,2-dimethyl-4-octylbenzene
CID 14044616
4-(chloromethyl)-1-dodecyl-2-methylbenzene
CID 102093767
1-(4-hexyl-2-methylphenyl)propan-2-one;1,4-xylene
CID 142206830
2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 173354909
ethane;2-methyloct-1-ene
CID 143077596
4-but-1-en-2-yl-1-hexyl-2-methylbenzene
CID 142931159
3-methyl-4-octylphenol
CID 67863636
2-methyl-4-octadecylphenol
CID 3022311
2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene
CID 19008463

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-4-(6-methylhept-6-enyl)-1-octylbenzene?
The IUPAC name of ethane;2-methyl-4-(6-methylhept-6-enyl)-1-octylbenzene (CID 142267466) is ethane;2-methyl-4-(6-methylhept-6-enyl)-1-octylbenzene.
What is the SMILES notation for ethane;2-methyl-4-(6-methylhept-6-enyl)-1-octylbenzene?
The canonical SMILES for ethane;2-methyl-4-(6-methylhept-6-enyl)-1-octylbenzene is C=C(C)CCCCCc1ccc(CCCCCCCC)c(C)c1.CC.
What is the InChIKey of ethane;2-methyl-4-(6-methylhept-6-enyl)-1-octylbenzene?
The InChIKey is SITOARSZCOTFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38.C2H6/c1-5-6-7-8-9-13-16-23-18-17-22(19-21(23)4)15-12-10-11-14-20(2)3;1-2/h17-19H,2,5-16H2,1,3-4H3;1-2H3.
What are the key properties of ethane;2-methyl-4-(6-methylhept-6-enyl)-1-octylbenzene?
ethane;2-methyl-4-(6-methylhept-6-enyl)-1-octylbenzene has a molecular weight of 344.63 g/mol, XLogP of 8.60, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-4-(6-methylhept-6-enyl)-1-octylbenzene is sourced from PubChem (CID 142267466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).