4-methylheptane;1-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene

C25H36 — CID 145300542

IUPAC4-methylheptane;1-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene
SMILESC/C(=C\c1ccccc1C)c1cccc(C)c1.CCCC(C)CCC
InChIInChI=1S/C17H18.C8H18/c1-13-7-6-10-16(11-13)15(3)12-17-9-5-4-8-14(17)2;1-4-6-8(3)7-5-2/h4-12H,1-3H3;8H,4-7H2,1-3H3/b15-12+;
InChIKeyAAUQDNAGOFLEPQ-JRUHLWALSA-N
MW336.56 g/mol
LogP8.09
Rot. Bonds6

About 4-methylheptane;1-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene

4-methylheptane;1-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene (PubChem CID 145300542) has the molecular formula C25H36 and a molecular weight of 336.56 g/mol. Its IUPAC name is 4-methylheptane;1-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene.

Molecular Properties

Compound Name4-methylheptane;1-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene
PubChem CID145300542
Molecular FormulaC25H36
Molecular Weight336.56 g/mol
Exact Mass336.28
IUPAC Name4-methylheptane;1-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene
SMILESC/C(=C\c1ccccc1C)c1cccc(C)c1.CCCC(C)CCC
InChIInChI=1S/C17H18.C8H18/c1-13-7-6-10-16(11-13)15(3)12-17-9-5-4-8-14(17)2;1-4-6-8(3)7-5-2/h4-12H,1-3H3;8H,4-7H2,1-3H3/b15-12+;
InChIKeyAAUQDNAGOFLEPQ-JRUHLWALSA-N
XLogP8.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N,4-dimethyl-2-[(E)-2-[3-(3-methylhexylamino)phenyl]prop-1-enyl]aniline
CID 145300491
ethane;2-methylbuta-1,3-diene;4-methylheptane;1-methyl-2-[(Z)-prop-1-enyl]benzene;prop-1-ene;2,3,4-trimethylpenta-1,3-diene
CID 145312488
1-(2-fluoro-3-methylbut-1-enyl)-2-methylbenzene
CID 123708062
1-methyl-2-(2-methylbut-1-enyl)benzene
CID 123992258
1-methyl-3-[(2E)-5-methylhexa-2,4-dien-2-yl]benzene
CID 174069312
benzene;1-[(2E,4Z)-4,7-dimethylocta-2,4-dien-2-yl]-3-methylbenzene
CID 144954093
1-(3-methylphenyl)butan-1-one
CID 4304992
4-(3-methylphenyl)pent-3-en-1-amine
CID 76996989
1-(5-chloropent-2-en-2-yl)-3-methylbenzene
CID 79002012
3-methyl-N-(2-methylpentyl)aniline
CID 43103474
2-methyl-N-[(3-methylphenyl)methyl]pentan-1-amine
CID 43110036
propane;1,2-xylene;1,3-xylene
CID 153377631

Frequently Asked Questions

What is the IUPAC name of 4-methylheptane;1-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene?
The IUPAC name of 4-methylheptane;1-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene (CID 145300542) is 4-methylheptane;1-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene.
What is the SMILES notation for 4-methylheptane;1-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene?
The canonical SMILES for 4-methylheptane;1-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene is C/C(=C\c1ccccc1C)c1cccc(C)c1.CCCC(C)CCC.
What is the InChIKey of 4-methylheptane;1-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene?
The InChIKey is AAUQDNAGOFLEPQ-JRUHLWALSA-N. The full InChI is InChI=1S/C17H18.C8H18/c1-13-7-6-10-16(11-13)15(3)12-17-9-5-4-8-14(17)2;1-4-6-8(3)7-5-2/h4-12H,1-3H3;8H,4-7H2,1-3H3/b15-12+;.
What are the key properties of 4-methylheptane;1-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene?
4-methylheptane;1-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene has a molecular weight of 336.56 g/mol, XLogP of 8.09, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylheptane;1-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene is sourced from PubChem (CID 145300542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).