pentyl 4,4-dihydroxy-3-methylbutanoate

C10H20O4 — CID 89428735

IUPACpentyl 4,4-dihydroxy-3-methylbutanoate
SMILESCCCCCOC(=O)CC(C)C(O)O
InChIInChI=1S/C10H20O4/c1-3-4-5-6-14-9(11)7-8(2)10(12)13/h8,10,12-13H,3-7H2,1-2H3
InChIKeyCCPNMYFREPJQRW-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.06
Rot. Bonds7

About pentyl 4,4-dihydroxy-3-methylbutanoate

pentyl 4,4-dihydroxy-3-methylbutanoate (PubChem CID 89428735) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is pentyl 4,4-dihydroxy-3-methylbutanoate.

Molecular Properties

Compound Namepentyl 4,4-dihydroxy-3-methylbutanoate
PubChem CID89428735
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Namepentyl 4,4-dihydroxy-3-methylbutanoate
SMILESCCCCCOC(=O)CC(C)C(O)O
InChIInChI=1S/C10H20O4/c1-3-4-5-6-14-9(11)7-8(2)10(12)13/h8,10,12-13H,3-7H2,1-2H3
InChIKeyCCPNMYFREPJQRW-UHFFFAOYSA-N
XLogP1.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

nonyl 4-hydroxy-3-methylpentanoate
CID 19013949
dodecyl 3-hydroxybutanoate
CID 18955122
nonyl 3-methylbutanoate
CID 5463914
butane-2,3-diol;pentyl propanoate
CID 21327819
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
1-O-ethyl 4-O-octyl 2-hydroxybutanedioate
CID 87357660
octyl 4-methyl-3-oxopentanoate
CID 141473290
octadecyl 3-hydroxydocosanoate
CID 139650749
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
tridecyl 3,3-bis(sulfanyl)propanoate
CID 123399536
1-O-methyl 4-O-octadecyl 2-methylbutanedioate
CID 66548315
decyl 3-hydroxybutanoate;2-methylbutan-2-ol
CID 91428720

Frequently Asked Questions

What is the IUPAC name of pentyl 4,4-dihydroxy-3-methylbutanoate?
The IUPAC name of pentyl 4,4-dihydroxy-3-methylbutanoate (CID 89428735) is pentyl 4,4-dihydroxy-3-methylbutanoate.
What is the SMILES notation for pentyl 4,4-dihydroxy-3-methylbutanoate?
The canonical SMILES for pentyl 4,4-dihydroxy-3-methylbutanoate is CCCCCOC(=O)CC(C)C(O)O.
What is the InChIKey of pentyl 4,4-dihydroxy-3-methylbutanoate?
The InChIKey is CCPNMYFREPJQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4/c1-3-4-5-6-14-9(11)7-8(2)10(12)13/h8,10,12-13H,3-7H2,1-2H3.
What are the key properties of pentyl 4,4-dihydroxy-3-methylbutanoate?
pentyl 4,4-dihydroxy-3-methylbutanoate has a molecular weight of 204.27 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4,4-dihydroxy-3-methylbutanoate is sourced from PubChem (CID 89428735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).