1-O-hexyl 3-O-(3-methylbutyl) propanedioate

C14H26O4 — CID 91703569

IUPAC1-O-hexyl 3-O-(3-methylbutyl) propanedioate
SMILESCCCCCCOC(=O)CC(=O)OCCC(C)C
InChIInChI=1S/C14H26O4/c1-4-5-6-7-9-17-13(15)11-14(16)18-10-8-12(2)3/h12H,4-11H2,1-3H3
InChIKeyCQHUHTAEYNZUPW-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.09
Rot. Bonds10

About 1-O-hexyl 3-O-(3-methylbutyl) propanedioate

1-O-hexyl 3-O-(3-methylbutyl) propanedioate (PubChem CID 91703569) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-O-hexyl 3-O-(3-methylbutyl) propanedioate.

Molecular Properties

Compound Name1-O-hexyl 3-O-(3-methylbutyl) propanedioate
PubChem CID91703569
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name1-O-hexyl 3-O-(3-methylbutyl) propanedioate
SMILESCCCCCCOC(=O)CC(=O)OCCC(C)C
InChIInChI=1S/C14H26O4/c1-4-5-6-7-9-17-13(15)11-14(16)18-10-8-12(2)3/h12H,4-11H2,1-3H3
InChIKeyCQHUHTAEYNZUPW-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.09
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-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965
5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate
CID 91708740
6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
CID 91713897
3-O-(3-methylpentyl) 1-O-undecyl propanedioate
CID 91698755
bis(6-methylheptyl) propanedioate
CID 141192474
dioctyl propanedioate;titanium
CID 174779164
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
1-O-decyl 4-O-(4-methylpentyl) butanedioate
CID 91702254
nonyl 3-methylbutanoate
CID 5463914
12-methyltridecyl heptadecanoate
CID 56935909

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 3-O-(3-methylbutyl) propanedioate?
The IUPAC name of 1-O-hexyl 3-O-(3-methylbutyl) propanedioate (CID 91703569) is 1-O-hexyl 3-O-(3-methylbutyl) propanedioate.
What is the SMILES notation for 1-O-hexyl 3-O-(3-methylbutyl) propanedioate?
The canonical SMILES for 1-O-hexyl 3-O-(3-methylbutyl) propanedioate is CCCCCCOC(=O)CC(=O)OCCC(C)C.
What is the InChIKey of 1-O-hexyl 3-O-(3-methylbutyl) propanedioate?
The InChIKey is CQHUHTAEYNZUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-4-5-6-7-9-17-13(15)11-14(16)18-10-8-12(2)3/h12H,4-11H2,1-3H3.
What are the key properties of 1-O-hexyl 3-O-(3-methylbutyl) propanedioate?
1-O-hexyl 3-O-(3-methylbutyl) propanedioate has a molecular weight of 258.36 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 3-O-(3-methylbutyl) propanedioate is sourced from PubChem (CID 91703569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).