1-O-heptyl 3-O-pentan-2-yl 2,2-dimethylpropanedioate

C17H32O4 — CID 91699105

IUPAC1-O-heptyl 3-O-pentan-2-yl 2,2-dimethylpropanedioate
SMILESCCCCCCCOC(=O)C(C)(C)C(=O)OC(C)CCC
InChIInChI=1S/C17H32O4/c1-6-8-9-10-11-13-20-15(18)17(4,5)16(19)21-14(3)12-7-2/h14H,6-13H2,1-5H3
InChIKeyMMPRDHSJFFGVJT-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.26
Rot. Bonds11

About 1-O-heptyl 3-O-pentan-2-yl 2,2-dimethylpropanedioate

1-O-heptyl 3-O-pentan-2-yl 2,2-dimethylpropanedioate (PubChem CID 91699105) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-O-heptyl 3-O-pentan-2-yl 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-heptyl 3-O-pentan-2-yl 2,2-dimethylpropanedioate
PubChem CID91699105
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name1-O-heptyl 3-O-pentan-2-yl 2,2-dimethylpropanedioate
SMILESCCCCCCCOC(=O)C(C)(C)C(=O)OC(C)CCC
InChIInChI=1S/C17H32O4/c1-6-8-9-10-11-13-20-15(18)17(4,5)16(19)21-14(3)12-7-2/h14H,6-13H2,1-5H3
InChIKeyMMPRDHSJFFGVJT-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.26
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-octan-4-yl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699187
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
1-O-(3-methylbutyl) 3-O-nonyl 2,2-dimethylpropanedioate
CID 91691712
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
1-O-(2-methylpropyl) 3-O-nonyl 2,2-dimethylpropanedioate
CID 91714570
1-O-heptyl 3-O-hexan-2-yl 2,2-diethylpropanedioate
CID 91709569
1-O-(2-hydroxyethyl) 3-O-octadecyl 2,2-dimethylpropanedioate
CID 153438657

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 3-O-pentan-2-yl 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-heptyl 3-O-pentan-2-yl 2,2-dimethylpropanedioate (CID 91699105) is 1-O-heptyl 3-O-pentan-2-yl 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-heptyl 3-O-pentan-2-yl 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-heptyl 3-O-pentan-2-yl 2,2-dimethylpropanedioate is CCCCCCCOC(=O)C(C)(C)C(=O)OC(C)CCC.
What is the InChIKey of 1-O-heptyl 3-O-pentan-2-yl 2,2-dimethylpropanedioate?
The InChIKey is MMPRDHSJFFGVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-6-8-9-10-11-13-20-15(18)17(4,5)16(19)21-14(3)12-7-2/h14H,6-13H2,1-5H3.
What are the key properties of 1-O-heptyl 3-O-pentan-2-yl 2,2-dimethylpropanedioate?
1-O-heptyl 3-O-pentan-2-yl 2,2-dimethylpropanedioate has a molecular weight of 300.44 g/mol, XLogP of 4.26, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 3-O-pentan-2-yl 2,2-dimethylpropanedioate is sourced from PubChem (CID 91699105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).