3-(9-ethyl-5,6-dimethylpentadecan-8-yl)-1,1-dimethylcycloheptane

C28H56 — CID 123304712

IUPAC3-(9-ethyl-5,6-dimethylpentadecan-8-yl)-1,1-dimethylcycloheptane
SMILESCCCCCCC(CC)C(CC(C)C(C)CCCC)C1CCCCC(C)(C)C1
InChIInChI=1S/C28H56/c1-8-11-13-14-18-25(10-3)27(21-24(5)23(4)17-12-9-2)26-19-15-16-20-28(6,7)22-26/h23-27H,8-22H2,1-7H3
InChIKeyAXCZSUODLZQKEI-UHFFFAOYSA-N
MW392.76 g/mol
LogP10.06
Rot. Bonds14

About 3-(9-ethyl-5,6-dimethylpentadecan-8-yl)-1,1-dimethylcycloheptane

3-(9-ethyl-5,6-dimethylpentadecan-8-yl)-1,1-dimethylcycloheptane (PubChem CID 123304712) has the molecular formula C28H56 and a molecular weight of 392.76 g/mol. Its IUPAC name is 3-(9-ethyl-5,6-dimethylpentadecan-8-yl)-1,1-dimethylcycloheptane.

Molecular Properties

Compound Name3-(9-ethyl-5,6-dimethylpentadecan-8-yl)-1,1-dimethylcycloheptane
PubChem CID123304712
Molecular FormulaC28H56
Molecular Weight392.76 g/mol
Exact Mass392.44
IUPAC Name3-(9-ethyl-5,6-dimethylpentadecan-8-yl)-1,1-dimethylcycloheptane
SMILESCCCCCCC(CC)C(CC(C)C(C)CCCC)C1CCCCC(C)(C)C1
InChIInChI=1S/C28H56/c1-8-11-13-14-18-25(10-3)27(21-24(5)23(4)17-12-9-2)26-19-15-16-20-28(6,7)22-26/h23-27H,8-22H2,1-7H3
InChIKeyAXCZSUODLZQKEI-UHFFFAOYSA-N
XLogP10.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.76
LogP ≤ 510.06
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

4,5-dimethyldecan-3-ylcyclopentane
CID 167499527
5,6-diethyldodecane
CID 90761715
(1-chloro-2-ethylhexyl)cyclohexane
CID 57175974
8-ethyl-7-methylhexadecane
CID 56974440
5-butyl-6-ethyldodecane
CID 529932
9,10-diethyloctadecane
CID 530164
11-butyl-12-methyldocosane
CID 151619606
9-butyl-10-methyloctadecane
CID 174796911
(7-ethyl-5-methyldodecan-4-yl)cyclobutane
CID 123270914
19-heptadecan-3-ylnonatriacontane
CID 57212477
6-ethyl-7-pentyltetradecane
CID 123140274
undecan-5-ylcyclohexane
CID 524419

Frequently Asked Questions

What is the IUPAC name of 3-(9-ethyl-5,6-dimethylpentadecan-8-yl)-1,1-dimethylcycloheptane?
The IUPAC name of 3-(9-ethyl-5,6-dimethylpentadecan-8-yl)-1,1-dimethylcycloheptane (CID 123304712) is 3-(9-ethyl-5,6-dimethylpentadecan-8-yl)-1,1-dimethylcycloheptane.
What is the SMILES notation for 3-(9-ethyl-5,6-dimethylpentadecan-8-yl)-1,1-dimethylcycloheptane?
The canonical SMILES for 3-(9-ethyl-5,6-dimethylpentadecan-8-yl)-1,1-dimethylcycloheptane is CCCCCCC(CC)C(CC(C)C(C)CCCC)C1CCCCC(C)(C)C1.
What is the InChIKey of 3-(9-ethyl-5,6-dimethylpentadecan-8-yl)-1,1-dimethylcycloheptane?
The InChIKey is AXCZSUODLZQKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56/c1-8-11-13-14-18-25(10-3)27(21-24(5)23(4)17-12-9-2)26-19-15-16-20-28(6,7)22-26/h23-27H,8-22H2,1-7H3.
What are the key properties of 3-(9-ethyl-5,6-dimethylpentadecan-8-yl)-1,1-dimethylcycloheptane?
3-(9-ethyl-5,6-dimethylpentadecan-8-yl)-1,1-dimethylcycloheptane has a molecular weight of 392.76 g/mol, XLogP of 10.06, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-ethyl-5,6-dimethylpentadecan-8-yl)-1,1-dimethylcycloheptane is sourced from PubChem (CID 123304712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).