4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate

C19H28O4 — CID 91710210

IUPAC4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate
SMILESCCC(OC(=O)CCC(=O)OCCCc1ccccc1)C(C)C
InChIInChI=1S/C19H28O4/c1-4-17(15(2)3)23-19(21)13-12-18(20)22-14-8-11-16-9-6-5-7-10-16/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3
InChIKeyJXXRZJVYNRCMMC-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.92
Rot. Bonds10

About 4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate

4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate (PubChem CID 91710210) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate.

Molecular Properties

Compound Name4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate
PubChem CID91710210
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate
SMILESCCC(OC(=O)CCC(=O)OCCCc1ccccc1)C(C)C
InChIInChI=1S/C19H28O4/c1-4-17(15(2)3)23-19(21)13-12-18(20)22-14-8-11-16-9-6-5-7-10-16/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3
InChIKeyJXXRZJVYNRCMMC-UHFFFAOYSA-N
XLogP3.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(3-phenylpropyl) hexanedioate
CID 59854363
4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate
CID 91710579
1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate
CID 91710584
bis(3-phenylpropyl) decanedioate
CID 91710064
4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate
CID 91702541
4-phenylbutyl butanoate
CID 59678642
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728355
4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate
CID 91703220
2-phenylethyl (5S)-5-hydroxy-4-oxohexanoate
CID 169491826
5-O-(2-methylpentan-3-yl) 1-O-(4-methylpentyl) pentanedioate
CID 91706911
2,4-dimethylpentan-3-yl 4-phenylbutanoate
CID 146366962

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate?
The IUPAC name of 4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate (CID 91710210) is 4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate.
What is the SMILES notation for 4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate?
The canonical SMILES for 4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate is CCC(OC(=O)CCC(=O)OCCCc1ccccc1)C(C)C.
What is the InChIKey of 4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate?
The InChIKey is JXXRZJVYNRCMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-4-17(15(2)3)23-19(21)13-12-18(20)22-14-8-11-16-9-6-5-7-10-16/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3.
What are the key properties of 4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate?
4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate has a molecular weight of 320.43 g/mol, XLogP of 3.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate is sourced from PubChem (CID 91710210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).