propan-2-yl 4-(2,6,10-trimethyldodecyl)benzoate

C25H42O2 — CID 140513479

IUPACpropan-2-yl 4-(2,6,10-trimethyldodecyl)benzoate
SMILESCCC(C)CCCC(C)CCCC(C)Cc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C25H42O2/c1-7-20(4)10-8-11-21(5)12-9-13-22(6)18-23-14-16-24(17-15-23)25(26)27-19(2)3/h14-17,19-22H,7-13,18H2,1-6H3
InChIKeyMCCUXAKQQSMKLW-UHFFFAOYSA-N
MW374.61 g/mol
LogP7.45
Rot. Bonds13

About propan-2-yl 4-(2,6,10-trimethyldodecyl)benzoate

propan-2-yl 4-(2,6,10-trimethyldodecyl)benzoate (PubChem CID 140513479) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is propan-2-yl 4-(2,6,10-trimethyldodecyl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(2,6,10-trimethyldodecyl)benzoate
PubChem CID140513479
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Namepropan-2-yl 4-(2,6,10-trimethyldodecyl)benzoate
SMILESCCC(C)CCCC(C)CCCC(C)Cc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C25H42O2/c1-7-20(4)10-8-11-21(5)12-9-13-22(6)18-23-14-16-24(17-15-23)25(26)27-19(2)3/h14-17,19-22H,7-13,18H2,1-6H3
InChIKeyMCCUXAKQQSMKLW-UHFFFAOYSA-N
XLogP7.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 583760
2-[4-(2-methylpentyl)benzoyl]oxypropyl 4-(2-methylpentyl)benzoate
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CID 78907782
propan-2-yl 4-(3-chloropropyl)benzoate
CID 133056117
4-(5-methylheptan-2-yloxycarbonyl)benzoic acid
CID 174716947
(4-ethoxyphenyl) 4-(2-methylbutyl)benzoate
CID 91726746
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
propan-2-yl 4-(methylsulfanylmethyl)benzoate
CID 78907964
4-[4-(4-methylhexyl)phenyl]benzoic acid
CID 19028475
[4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate
CID 143049995
(4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate
CID 91726754
2-[(4-propan-2-yloxycarbonylphenyl)methyl]hex-5-enoic acid
CID 134523910

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2,6,10-trimethyldodecyl)benzoate?
The IUPAC name of propan-2-yl 4-(2,6,10-trimethyldodecyl)benzoate (CID 140513479) is propan-2-yl 4-(2,6,10-trimethyldodecyl)benzoate.
What is the SMILES notation for propan-2-yl 4-(2,6,10-trimethyldodecyl)benzoate?
The canonical SMILES for propan-2-yl 4-(2,6,10-trimethyldodecyl)benzoate is CCC(C)CCCC(C)CCCC(C)Cc1ccc(C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-(2,6,10-trimethyldodecyl)benzoate?
The InChIKey is MCCUXAKQQSMKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2/c1-7-20(4)10-8-11-21(5)12-9-13-22(6)18-23-14-16-24(17-15-23)25(26)27-19(2)3/h14-17,19-22H,7-13,18H2,1-6H3.
What are the key properties of propan-2-yl 4-(2,6,10-trimethyldodecyl)benzoate?
propan-2-yl 4-(2,6,10-trimethyldodecyl)benzoate has a molecular weight of 374.61 g/mol, XLogP of 7.45, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2,6,10-trimethyldodecyl)benzoate is sourced from PubChem (CID 140513479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).