1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate

C20H30O4 — CID 91710079

IUPAC1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
SMILESCC(C)CCCOC(=O)C(C)(C)C(=O)OCCCc1ccccc1
InChIInChI=1S/C20H30O4/c1-16(2)10-8-14-23-18(21)20(3,4)19(22)24-15-9-13-17-11-6-5-7-12-17/h5-7,11-12,16H,8-10,13-15H2,1-4H3
InChIKeyFYKFEWPHNGZLLS-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.17
Rot. Bonds10

About 1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate

1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate (PubChem CID 91710079) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
PubChem CID91710079
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
SMILESCC(C)CCCOC(=O)C(C)(C)C(=O)OCCCc1ccccc1
InChIInChI=1S/C20H30O4/c1-16(2)10-8-14-23-18(21)20(3,4)19(22)24-15-9-13-17-11-6-5-7-12-17/h5-7,11-12,16H,8-10,13-15H2,1-4H3
InChIKeyFYKFEWPHNGZLLS-UHFFFAOYSA-N
XLogP4.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074
2-O-(4-methylpentyl) 1-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate
CID 91710003
1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710099
1-O-(2-formylphenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate
CID 91698281
4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate
CID 91703214
8-methylnonyl 3-phenylpropanoate
CID 129279386
tert-butyl 3-phenylpropyl carbonate
CID 24789021
3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate
CID 10588942
3-phenylpropyl 2-heptylundecanoate
CID 129279131
8-methylnonyl 2-methoxy-2-phenylpropanoate
CID 140794880
4-methylpentyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
CID 91699460
1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710104

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate (CID 91710079) is 1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate is CC(C)CCCOC(=O)C(C)(C)C(=O)OCCCc1ccccc1.
What is the InChIKey of 1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate?
The InChIKey is FYKFEWPHNGZLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-16(2)10-8-14-23-18(21)20(3,4)19(22)24-15-9-13-17-11-6-5-7-12-17/h5-7,11-12,16H,8-10,13-15H2,1-4H3.
What are the key properties of 1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate?
1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate has a molecular weight of 334.46 g/mol, XLogP of 4.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91710079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).