7-(3-ethyl-3,4,5-trimethylhexan-2-yl)-8-methylhexadecane

C28H58 — CID 123557975

IUPAC7-(3-ethyl-3,4,5-trimethylhexan-2-yl)-8-methylhexadecane
SMILESCCCCCCCCC(C)C(CCCCCC)C(C)C(C)(CC)C(C)C(C)C
InChIInChI=1S/C28H58/c1-10-13-15-17-18-19-21-24(6)27(22-20-16-14-11-2)26(8)28(9,12-3)25(7)23(4)5/h23-27H,10-22H2,1-9H3
InChIKeyJWJVEMMDVRKGDY-UHFFFAOYSA-N
MW394.77 g/mol
LogP10.30
Rot. Bonds18

About 7-(3-ethyl-3,4,5-trimethylhexan-2-yl)-8-methylhexadecane

7-(3-ethyl-3,4,5-trimethylhexan-2-yl)-8-methylhexadecane (PubChem CID 123557975) has the molecular formula C28H58 and a molecular weight of 394.77 g/mol. Its IUPAC name is 7-(3-ethyl-3,4,5-trimethylhexan-2-yl)-8-methylhexadecane.

Molecular Properties

Compound Name7-(3-ethyl-3,4,5-trimethylhexan-2-yl)-8-methylhexadecane
PubChem CID123557975
Molecular FormulaC28H58
Molecular Weight394.77 g/mol
Exact Mass394.45
IUPAC Name7-(3-ethyl-3,4,5-trimethylhexan-2-yl)-8-methylhexadecane
SMILESCCCCCCCCC(C)C(CCCCCC)C(C)C(C)(CC)C(C)C(C)C
InChIInChI=1S/C28H58/c1-10-13-15-17-18-19-21-24(6)27(22-20-16-14-11-2)26(8)28(9,12-3)25(7)23(4)5/h23-27H,10-22H2,1-9H3
InChIKeyJWJVEMMDVRKGDY-UHFFFAOYSA-N
XLogP10.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.77
LogP ≤ 510.30
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

6-ethyl-5,6,8-trimethyl-4-propan-2-yl-7-propyltetradecane
CID 123961694
3,3,4,5-tetramethyldodecane
CID 175562493
5-ethyl-3,4,5-trimethyl-6-propan-2-yltridecane
CID 123414725
11-butyl-8,10,12-trimethyl-9-pentyltricosane
CID 123560008
5-methyl-4-propan-2-yltetradecane
CID 123996280
2-methyl-3-propan-2-yltetradecane
CID 154298453
2,3-dimethylnonacosane
CID 71331945
8,9-dimethylhexacosane
CID 160651612
11,12-dimethyltricosane
CID 173430605
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619
11,12-dimethyloctacosane
CID 23345853

Frequently Asked Questions

What is the IUPAC name of 7-(3-ethyl-3,4,5-trimethylhexan-2-yl)-8-methylhexadecane?
The IUPAC name of 7-(3-ethyl-3,4,5-trimethylhexan-2-yl)-8-methylhexadecane (CID 123557975) is 7-(3-ethyl-3,4,5-trimethylhexan-2-yl)-8-methylhexadecane.
What is the SMILES notation for 7-(3-ethyl-3,4,5-trimethylhexan-2-yl)-8-methylhexadecane?
The canonical SMILES for 7-(3-ethyl-3,4,5-trimethylhexan-2-yl)-8-methylhexadecane is CCCCCCCCC(C)C(CCCCCC)C(C)C(C)(CC)C(C)C(C)C.
What is the InChIKey of 7-(3-ethyl-3,4,5-trimethylhexan-2-yl)-8-methylhexadecane?
The InChIKey is JWJVEMMDVRKGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58/c1-10-13-15-17-18-19-21-24(6)27(22-20-16-14-11-2)26(8)28(9,12-3)25(7)23(4)5/h23-27H,10-22H2,1-9H3.
What are the key properties of 7-(3-ethyl-3,4,5-trimethylhexan-2-yl)-8-methylhexadecane?
7-(3-ethyl-3,4,5-trimethylhexan-2-yl)-8-methylhexadecane has a molecular weight of 394.77 g/mol, XLogP of 10.30, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethyl-3,4,5-trimethylhexan-2-yl)-8-methylhexadecane is sourced from PubChem (CID 123557975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).