1-(11-ethyl-6-methylpentadecan-2-yl)-4-methylbenzene

C25H44 — CID 23516703

IUPAC1-(11-ethyl-6-methylpentadecan-2-yl)-4-methylbenzene
SMILESCCCCC(CC)CCCCC(C)CCCC(C)c1ccc(C)cc1
InChIInChI=1S/C25H44/c1-6-8-15-24(7-2)16-10-9-12-21(3)13-11-14-23(5)25-19-17-22(4)18-20-25/h17-21,23-24H,6-16H2,1-5H3
InChIKeyNDGRWYADVQNSAP-UHFFFAOYSA-N
MW344.63 g/mol
LogP8.68
Rot. Bonds14

About 1-(11-ethyl-6-methylpentadecan-2-yl)-4-methylbenzene

1-(11-ethyl-6-methylpentadecan-2-yl)-4-methylbenzene (PubChem CID 23516703) has the molecular formula C25H44 and a molecular weight of 344.63 g/mol. Its IUPAC name is 1-(11-ethyl-6-methylpentadecan-2-yl)-4-methylbenzene.

Molecular Properties

Compound Name1-(11-ethyl-6-methylpentadecan-2-yl)-4-methylbenzene
PubChem CID23516703
Molecular FormulaC25H44
Molecular Weight344.63 g/mol
Exact Mass344.34
IUPAC Name1-(11-ethyl-6-methylpentadecan-2-yl)-4-methylbenzene
SMILESCCCCC(CC)CCCCC(C)CCCC(C)c1ccc(C)cc1
InChIInChI=1S/C25H44/c1-6-8-15-24(7-2)16-10-9-12-21(3)13-11-14-23(5)25-19-17-22(4)18-20-25/h17-21,23-24H,6-16H2,1-5H3
InChIKeyNDGRWYADVQNSAP-UHFFFAOYSA-N
XLogP8.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.63
LogP ≤ 58.68
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

1-methyl-4-(5-methylundecan-2-yl)benzene
CID 90908464
1-methyl-4-(5-methyloctan-2-yl)benzene
CID 143286559
19-ethyl-15-methyltetratriacontane
CID 123150994
butane;3-methyloctane;1,4-xylene
CID 144940276
1-hexan-2-yl-4-propan-2-ylbenzene
CID 139769010
15,19-didecyl-11-ethyl-23-methyltritriacontane
CID 175146840
7-ethyl-3-methylundecane
CID 57085432
5-ethyl-8-methyltetradecane
CID 158454229
9-ethyl-3-methyltridecane
CID 54105230
13-ethyl-3,8-dimethyloctadecane
CID 123214629
1-hexan-2-yl-4-phenylbenzene
CID 57161678
4-hexan-2-ylphenol
CID 12579179

Frequently Asked Questions

What is the IUPAC name of 1-(11-ethyl-6-methylpentadecan-2-yl)-4-methylbenzene?
The IUPAC name of 1-(11-ethyl-6-methylpentadecan-2-yl)-4-methylbenzene (CID 23516703) is 1-(11-ethyl-6-methylpentadecan-2-yl)-4-methylbenzene.
What is the SMILES notation for 1-(11-ethyl-6-methylpentadecan-2-yl)-4-methylbenzene?
The canonical SMILES for 1-(11-ethyl-6-methylpentadecan-2-yl)-4-methylbenzene is CCCCC(CC)CCCCC(C)CCCC(C)c1ccc(C)cc1.
What is the InChIKey of 1-(11-ethyl-6-methylpentadecan-2-yl)-4-methylbenzene?
The InChIKey is NDGRWYADVQNSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44/c1-6-8-15-24(7-2)16-10-9-12-21(3)13-11-14-23(5)25-19-17-22(4)18-20-25/h17-21,23-24H,6-16H2,1-5H3.
What are the key properties of 1-(11-ethyl-6-methylpentadecan-2-yl)-4-methylbenzene?
1-(11-ethyl-6-methylpentadecan-2-yl)-4-methylbenzene has a molecular weight of 344.63 g/mol, XLogP of 8.68, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-ethyl-6-methylpentadecan-2-yl)-4-methylbenzene is sourced from PubChem (CID 23516703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).