18-methylnonadec-1-en-2-ylbenzene;12-methyltridec-1-en-2-ylbenzene

C46H76 — CID 173456642

IUPAC18-methylnonadec-1-en-2-ylbenzene;12-methyltridec-1-en-2-ylbenzene
SMILESC=C(CCCCCCCCCC(C)C)c1ccccc1.C=C(CCCCCCCCCCCCCCCC(C)C)c1ccccc1
InChIInChI=1S/C26H44.C20H32/c1-24(2)20-16-13-11-9-7-5-4-6-8-10-12-14-17-21-25(3)26-22-18-15-19-23-26;1-18(2)14-10-7-5-4-6-8-11-15-19(3)20-16-12-9-13-17-20/h15,18-19,22-24H,3-14,16-17,20-21H2,1-2H3;9,12-13,16-18H,3-8,10-11,14-15H2,1-2H3
InChIKeyKYKOYTCYCYZGSO-UHFFFAOYSA-N
MW629.11 g/mol
LogP16.07
Rot. Bonds28

About 18-methylnonadec-1-en-2-ylbenzene;12-methyltridec-1-en-2-ylbenzene

18-methylnonadec-1-en-2-ylbenzene;12-methyltridec-1-en-2-ylbenzene (PubChem CID 173456642) has the molecular formula C46H76 and a molecular weight of 629.11 g/mol. Its IUPAC name is 18-methylnonadec-1-en-2-ylbenzene;12-methyltridec-1-en-2-ylbenzene.

Molecular Properties

Compound Name18-methylnonadec-1-en-2-ylbenzene;12-methyltridec-1-en-2-ylbenzene
PubChem CID173456642
Molecular FormulaC46H76
Molecular Weight629.11 g/mol
Exact Mass628.59
IUPAC Name18-methylnonadec-1-en-2-ylbenzene;12-methyltridec-1-en-2-ylbenzene
SMILESC=C(CCCCCCCCCC(C)C)c1ccccc1.C=C(CCCCCCCCCCCCCCCC(C)C)c1ccccc1
InChIInChI=1S/C26H44.C20H32/c1-24(2)20-16-13-11-9-7-5-4-6-8-10-12-14-17-21-25(3)26-22-18-15-19-23-26;1-18(2)14-10-7-5-4-6-8-11-15-19(3)20-16-12-9-13-17-20/h15,18-19,22-24H,3-14,16-17,20-21H2,1-2H3;9,12-13,16-18H,3-8,10-11,14-15H2,1-2H3
InChIKeyKYKOYTCYCYZGSO-UHFFFAOYSA-N
XLogP16.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.11
LogP ≤ 516.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-N-(2-phenylprop-2-enyl)octan-1-amine
CID 107814964
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benzoic acid;16-methylheptadecanoic acid
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5-methylhept-1-en-2-ylbenzene
CID 90870775
CID 101454794
CID 101454794
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CID 90318133
pent-1-en-2-ylbenzene
CID 521761
hex-1-en-2-ylbenzene;propan-2-one
CID 142095367
1,1,1-trifluoro-8-phenylnon-8-en-2-one
CID 14435912
6-phenylhept-6-en-1-ynyl-tri(propan-2-yl)silane
CID 175036788
1-(bromomethyl)-4-(6-phenylhept-6-enyl)benzene
CID 68649273

Frequently Asked Questions

What is the IUPAC name of 18-methylnonadec-1-en-2-ylbenzene;12-methyltridec-1-en-2-ylbenzene?
The IUPAC name of 18-methylnonadec-1-en-2-ylbenzene;12-methyltridec-1-en-2-ylbenzene (CID 173456642) is 18-methylnonadec-1-en-2-ylbenzene;12-methyltridec-1-en-2-ylbenzene.
What is the SMILES notation for 18-methylnonadec-1-en-2-ylbenzene;12-methyltridec-1-en-2-ylbenzene?
The canonical SMILES for 18-methylnonadec-1-en-2-ylbenzene;12-methyltridec-1-en-2-ylbenzene is C=C(CCCCCCCCCC(C)C)c1ccccc1.C=C(CCCCCCCCCCCCCCCC(C)C)c1ccccc1.
What is the InChIKey of 18-methylnonadec-1-en-2-ylbenzene;12-methyltridec-1-en-2-ylbenzene?
The InChIKey is KYKOYTCYCYZGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44.C20H32/c1-24(2)20-16-13-11-9-7-5-4-6-8-10-12-14-17-21-25(3)26-22-18-15-19-23-26;1-18(2)14-10-7-5-4-6-8-11-15-19(3)20-16-12-9-13-17-20/h15,18-19,22-24H,3-14,16-17,20-21H2,1-2H3;9,12-13,16-18H,3-8,10-11,14-15H2,1-2H3.
What are the key properties of 18-methylnonadec-1-en-2-ylbenzene;12-methyltridec-1-en-2-ylbenzene?
18-methylnonadec-1-en-2-ylbenzene;12-methyltridec-1-en-2-ylbenzene has a molecular weight of 629.11 g/mol, XLogP of 16.07, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methylnonadec-1-en-2-ylbenzene;12-methyltridec-1-en-2-ylbenzene is sourced from PubChem (CID 173456642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).