[2,4-bis(3-hydroxypentan-3-yl)cyclopentyl] 2-methylbutanoate

C20H38O4 — CID 121423028

IUPAC[2,4-bis(3-hydroxypentan-3-yl)cyclopentyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C(O)(CC)CC)CC1C(O)(CC)CC
InChIInChI=1S/C20H38O4/c1-7-14(6)18(21)24-17-13-15(19(22,8-2)9-3)12-16(17)20(23,10-4)11-5/h14-17,22-23H,7-13H2,1-6H3
InChIKeyIXHDPDOPFPVIPV-UHFFFAOYSA-N
MW342.52 g/mol
LogP4.07
Rot. Bonds9

About [2,4-bis(3-hydroxypentan-3-yl)cyclopentyl] 2-methylbutanoate

[2,4-bis(3-hydroxypentan-3-yl)cyclopentyl] 2-methylbutanoate (PubChem CID 121423028) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is [2,4-bis(3-hydroxypentan-3-yl)cyclopentyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2,4-bis(3-hydroxypentan-3-yl)cyclopentyl] 2-methylbutanoate
PubChem CID121423028
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name[2,4-bis(3-hydroxypentan-3-yl)cyclopentyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C(O)(CC)CC)CC1C(O)(CC)CC
InChIInChI=1S/C20H38O4/c1-7-14(6)18(21)24-17-13-15(19(22,8-2)9-3)12-16(17)20(23,10-4)11-5/h14-17,22-23H,7-13H2,1-6H3
InChIKeyIXHDPDOPFPVIPV-UHFFFAOYSA-N
XLogP4.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,4-bis(3-hydroxypentan-3-yl)cyclopentyl] 2-methylbutanoate?
The IUPAC name of [2,4-bis(3-hydroxypentan-3-yl)cyclopentyl] 2-methylbutanoate (CID 121423028) is [2,4-bis(3-hydroxypentan-3-yl)cyclopentyl] 2-methylbutanoate.
What is the SMILES notation for [2,4-bis(3-hydroxypentan-3-yl)cyclopentyl] 2-methylbutanoate?
The canonical SMILES for [2,4-bis(3-hydroxypentan-3-yl)cyclopentyl] 2-methylbutanoate is CCC(C)C(=O)OC1CC(C(O)(CC)CC)CC1C(O)(CC)CC.
What is the InChIKey of [2,4-bis(3-hydroxypentan-3-yl)cyclopentyl] 2-methylbutanoate?
The InChIKey is IXHDPDOPFPVIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-7-14(6)18(21)24-17-13-15(19(22,8-2)9-3)12-16(17)20(23,10-4)11-5/h14-17,22-23H,7-13H2,1-6H3.
What are the key properties of [2,4-bis(3-hydroxypentan-3-yl)cyclopentyl] 2-methylbutanoate?
[2,4-bis(3-hydroxypentan-3-yl)cyclopentyl] 2-methylbutanoate has a molecular weight of 342.52 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(3-hydroxypentan-3-yl)cyclopentyl] 2-methylbutanoate is sourced from PubChem (CID 121423028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).