6-O-heptan-3-yl 1-O-(2-methylpropyl) hexanedioate

C17H32O4 — CID 91713849

IUPAC6-O-heptan-3-yl 1-O-(2-methylpropyl) hexanedioate
SMILESCCCCC(CC)OC(=O)CCCCC(=O)OCC(C)C
InChIInChI=1S/C17H32O4/c1-5-7-10-15(6-2)21-17(19)12-9-8-11-16(18)20-13-14(3)4/h14-15H,5-13H2,1-4H3
InChIKeyWLMNYYGNDMVUCM-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.26
Rot. Bonds12

About 6-O-heptan-3-yl 1-O-(2-methylpropyl) hexanedioate

6-O-heptan-3-yl 1-O-(2-methylpropyl) hexanedioate (PubChem CID 91713849) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 6-O-heptan-3-yl 1-O-(2-methylpropyl) hexanedioate.

Molecular Properties

Compound Name6-O-heptan-3-yl 1-O-(2-methylpropyl) hexanedioate
PubChem CID91713849
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name6-O-heptan-3-yl 1-O-(2-methylpropyl) hexanedioate
SMILESCCCCC(CC)OC(=O)CCCCC(=O)OCC(C)C
InChIInChI=1S/C17H32O4/c1-5-7-10-15(6-2)21-17(19)12-9-8-11-16(18)20-13-14(3)4/h14-15H,5-13H2,1-4H3
InChIKeyWLMNYYGNDMVUCM-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
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'}

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Related Compounds

diheptan-3-yl nonanedioate
CID 91752130
10-O-(6-ethyloctan-3-yl) 1-O-(2-methylpropyl) decanedioate
CID 91729116
2-undecanoyloxyhexyl undecanoate
CID 71464932
6-O-heptan-3-yl 1-O-pentadecyl hexanedioate
CID 91714184
[(3S)-octan-3-yl] 16-methylheptadecanoate
CID 124579030
2-heptadecanoyloxybutyl heptadecanoate
CID 59907199
1-heptadecanoyloxybutan-2-yl octadecanoate
CID 70695679
octan-3-yl octanoate
CID 22035452
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
dodecan-3-yl pentadecanoate
CID 54131907
tetradecan-3-yl heptanoate
CID 146681550

Frequently Asked Questions

What is the IUPAC name of 6-O-heptan-3-yl 1-O-(2-methylpropyl) hexanedioate?
The IUPAC name of 6-O-heptan-3-yl 1-O-(2-methylpropyl) hexanedioate (CID 91713849) is 6-O-heptan-3-yl 1-O-(2-methylpropyl) hexanedioate.
What is the SMILES notation for 6-O-heptan-3-yl 1-O-(2-methylpropyl) hexanedioate?
The canonical SMILES for 6-O-heptan-3-yl 1-O-(2-methylpropyl) hexanedioate is CCCCC(CC)OC(=O)CCCCC(=O)OCC(C)C.
What is the InChIKey of 6-O-heptan-3-yl 1-O-(2-methylpropyl) hexanedioate?
The InChIKey is WLMNYYGNDMVUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-5-7-10-15(6-2)21-17(19)12-9-8-11-16(18)20-13-14(3)4/h14-15H,5-13H2,1-4H3.
What are the key properties of 6-O-heptan-3-yl 1-O-(2-methylpropyl) hexanedioate?
6-O-heptan-3-yl 1-O-(2-methylpropyl) hexanedioate has a molecular weight of 300.44 g/mol, XLogP of 4.26, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-heptan-3-yl 1-O-(2-methylpropyl) hexanedioate is sourced from PubChem (CID 91713849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).