5,6,9-trimethyldecan-2-yl 4-methylbenzoate

C21H34O2 — CID 144725619

IUPAC5,6,9-trimethyldecan-2-yl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)CCC(C)C(C)CCC(C)C)cc1
InChIInChI=1S/C21H34O2/c1-15(2)7-10-17(4)18(5)11-12-19(6)23-21(22)20-13-8-16(3)9-14-20/h8-9,13-15,17-19H,7,10-12H2,1-6H3
InChIKeySSTCKPYNCRZKLD-UHFFFAOYSA-N
MW318.50 g/mol
LogP6.03
Rot. Bonds9

About 5,6,9-trimethyldecan-2-yl 4-methylbenzoate

5,6,9-trimethyldecan-2-yl 4-methylbenzoate (PubChem CID 144725619) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 5,6,9-trimethyldecan-2-yl 4-methylbenzoate.

Molecular Properties

Compound Name5,6,9-trimethyldecan-2-yl 4-methylbenzoate
PubChem CID144725619
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name5,6,9-trimethyldecan-2-yl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)CCC(C)C(C)CCC(C)C)cc1
InChIInChI=1S/C21H34O2/c1-15(2)7-10-17(4)18(5)11-12-19(6)23-21(22)20-13-8-16(3)9-14-20/h8-9,13-15,17-19H,7,10-12H2,1-6H3
InChIKeySSTCKPYNCRZKLD-UHFFFAOYSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
2-amino-5-(4-methylbenzoyl)oxyhexanoic acid
CID 178040029
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735592
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
5-[4-(trifluoromethyl)benzoyl]oxyhexan-2-yl 3,5-dimethylbenzoate
CID 145345591
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
4-[4-(5-hydroxypentan-2-yloxycarbonyl)phenyl]benzoic acid
CID 102123438
5-methylhexan-2-yl quinoxaline-6-carboxylate
CID 171383157

Frequently Asked Questions

What is the IUPAC name of 5,6,9-trimethyldecan-2-yl 4-methylbenzoate?
The IUPAC name of 5,6,9-trimethyldecan-2-yl 4-methylbenzoate (CID 144725619) is 5,6,9-trimethyldecan-2-yl 4-methylbenzoate.
What is the SMILES notation for 5,6,9-trimethyldecan-2-yl 4-methylbenzoate?
The canonical SMILES for 5,6,9-trimethyldecan-2-yl 4-methylbenzoate is Cc1ccc(C(=O)OC(C)CCC(C)C(C)CCC(C)C)cc1.
What is the InChIKey of 5,6,9-trimethyldecan-2-yl 4-methylbenzoate?
The InChIKey is SSTCKPYNCRZKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-15(2)7-10-17(4)18(5)11-12-19(6)23-21(22)20-13-8-16(3)9-14-20/h8-9,13-15,17-19H,7,10-12H2,1-6H3.
What are the key properties of 5,6,9-trimethyldecan-2-yl 4-methylbenzoate?
5,6,9-trimethyldecan-2-yl 4-methylbenzoate has a molecular weight of 318.50 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,9-trimethyldecan-2-yl 4-methylbenzoate is sourced from PubChem (CID 144725619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).