1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate

C19H36O5 — CID 91705595

IUPAC1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)OCCC(C)CCOC
InChIInChI=1S/C19H36O5/c1-4-5-6-7-8-14-23-18(20)10-9-11-19(21)24-16-13-17(2)12-15-22-3/h17H,4-16H2,1-3H3
InChIKeyPSHFLVKFQWWBKQ-UHFFFAOYSA-N
MW344.49 g/mol
LogP4.28
Rot. Bonds16

About 1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate

1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate (PubChem CID 91705595) has the molecular formula C19H36O5 and a molecular weight of 344.49 g/mol. Its IUPAC name is 1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate.

Molecular Properties

Compound Name1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate
PubChem CID91705595
Molecular FormulaC19H36O5
Molecular Weight344.49 g/mol
Exact Mass344.26
IUPAC Name1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)OCCC(C)CCOC
InChIInChI=1S/C19H36O5/c1-4-5-6-7-8-14-23-18(20)10-9-11-19(21)24-16-13-17(2)12-15-22-3/h17H,4-16H2,1-3H3
InChIKeyPSHFLVKFQWWBKQ-UHFFFAOYSA-N
XLogP4.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate
CID 91706763
1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate
CID 91702400
1-O-heptyl 5-O-(3-methylpentyl) pentanedioate
CID 91706829
1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708805
5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate
CID 91706373
1-O-(5-methoxy-3-methylpentyl) 5-O-tridec-2-ynyl pentanedioate
CID 91706742
6-O-(3-methylpentyl) 1-O-nonyl hexanedioate
CID 91713970
bis(3-methyltetradecyl) hexanedioate
CID 177339640
5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate
CID 91708740
3-methylheptyl octadecanoate
CID 174610316
1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708796
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate?
The IUPAC name of 1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate (CID 91705595) is 1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate.
What is the SMILES notation for 1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate?
The canonical SMILES for 1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate is CCCCCCCOC(=O)CCCC(=O)OCCC(C)CCOC.
What is the InChIKey of 1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate?
The InChIKey is PSHFLVKFQWWBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O5/c1-4-5-6-7-8-14-23-18(20)10-9-11-19(21)24-16-13-17(2)12-15-22-3/h17H,4-16H2,1-3H3.
What are the key properties of 1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate?
1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate has a molecular weight of 344.49 g/mol, XLogP of 4.28, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate is sourced from PubChem (CID 91705595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).