[1-[2-[(E)-dec-2-enoxy]-2-oxoethoxy]-13-[(E)-non-2-enoxy]carbonyloxytridecan-7-yl] butanoate

C39H70O8 — CID 170375874

IUPAC[1-[2-[(E)-dec-2-enoxy]-2-oxoethoxy]-13-[(E)-non-2-enoxy]carbonyloxytridecan-7-yl] butanoate
SMILESCCCCCC/C=C/COC(=O)OCCCCCCC(CCCCCCOCC(=O)OC/C=C/CCCCCCC)OC(=O)CCC
InChIInChI=1S/C39H70O8/c1-4-7-9-11-13-15-18-25-32-44-38(41)35-43-31-24-20-16-22-29-36(47-37(40)28-6-3)30-23-17-21-27-34-46-39(42)45-33-26-19-14-12-10-8-5-2/h18-19,25-26,36H,4-17,20-24,27-35H2,1-3H3/b25-18+,26-19+
InChIKeyUCIRNXVYPVXYIN-XUWUHCBVSA-N
MW666.98 g/mol
LogP10.76
Rot. Bonds34

About [1-[2-[(E)-dec-2-enoxy]-2-oxoethoxy]-13-[(E)-non-2-enoxy]carbonyloxytridecan-7-yl] butanoate

[1-[2-[(E)-dec-2-enoxy]-2-oxoethoxy]-13-[(E)-non-2-enoxy]carbonyloxytridecan-7-yl] butanoate (PubChem CID 170375874) has the molecular formula C39H70O8 and a molecular weight of 666.98 g/mol. Its IUPAC name is [1-[2-[(E)-dec-2-enoxy]-2-oxoethoxy]-13-[(E)-non-2-enoxy]carbonyloxytridecan-7-yl] butanoate.

Molecular Properties

Compound Name[1-[2-[(E)-dec-2-enoxy]-2-oxoethoxy]-13-[(E)-non-2-enoxy]carbonyloxytridecan-7-yl] butanoate
PubChem CID170375874
Molecular FormulaC39H70O8
Molecular Weight666.98 g/mol
Exact Mass666.51
IUPAC Name[1-[2-[(E)-dec-2-enoxy]-2-oxoethoxy]-13-[(E)-non-2-enoxy]carbonyloxytridecan-7-yl] butanoate
SMILESCCCCCC/C=C/COC(=O)OCCCCCCC(CCCCCCOCC(=O)OC/C=C/CCCCCCC)OC(=O)CCC
InChIInChI=1S/C39H70O8/c1-4-7-9-11-13-15-18-25-32-44-38(41)35-43-31-24-20-16-22-29-36(47-37(40)28-6-3)30-23-17-21-27-34-46-39(42)45-33-26-19-14-12-10-8-5-2/h18-19,25-26,36H,4-17,20-24,27-35H2,1-3H3/b25-18+,26-19+
InChIKeyUCIRNXVYPVXYIN-XUWUHCBVSA-N
XLogP10.76
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.98
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [1-[2-[(E)-dec-2-enoxy]-2-oxoethoxy]-13-[(E)-non-2-enoxy]carbonyloxytridecan-7-yl] butanoate 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-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate
CID 123979530
[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate
CID 123545182
hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate
CID 158592077
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492
heptadecan-9-yl 4-[2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropoxy]carbonyloxybutanoate
CID 177257165
5-O-heptadecan-9-yl 1-O-[2-[[(Z)-octadec-9-enoxy]carbonyloxymethyl]butyl] pentanedioate
CID 177257204
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
[(Z)-non-2-enyl] 2-[(2-oxo-2-undecan-6-yloxyethyl)amino]acetate
CID 135130652
heptadecan-9-yl 2-(5-oxopentoxy)acetate
CID 168966474
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(E)-dec-2-enoxy]-2-oxoethoxy]-13-[(E)-non-2-enoxy]carbonyloxytridecan-7-yl] butanoate?
The IUPAC name of [1-[2-[(E)-dec-2-enoxy]-2-oxoethoxy]-13-[(E)-non-2-enoxy]carbonyloxytridecan-7-yl] butanoate (CID 170375874) is [1-[2-[(E)-dec-2-enoxy]-2-oxoethoxy]-13-[(E)-non-2-enoxy]carbonyloxytridecan-7-yl] butanoate.
What is the SMILES notation for [1-[2-[(E)-dec-2-enoxy]-2-oxoethoxy]-13-[(E)-non-2-enoxy]carbonyloxytridecan-7-yl] butanoate?
The canonical SMILES for [1-[2-[(E)-dec-2-enoxy]-2-oxoethoxy]-13-[(E)-non-2-enoxy]carbonyloxytridecan-7-yl] butanoate is CCCCCC/C=C/COC(=O)OCCCCCCC(CCCCCCOCC(=O)OC/C=C/CCCCCCC)OC(=O)CCC.
What is the InChIKey of [1-[2-[(E)-dec-2-enoxy]-2-oxoethoxy]-13-[(E)-non-2-enoxy]carbonyloxytridecan-7-yl] butanoate?
The InChIKey is UCIRNXVYPVXYIN-XUWUHCBVSA-N. The full InChI is InChI=1S/C39H70O8/c1-4-7-9-11-13-15-18-25-32-44-38(41)35-43-31-24-20-16-22-29-36(47-37(40)28-6-3)30-23-17-21-27-34-46-39(42)45-33-26-19-14-12-10-8-5-2/h18-19,25-26,36H,4-17,20-24,27-35H2,1-3H3/b25-18+,26-19+.
What are the key properties of [1-[2-[(E)-dec-2-enoxy]-2-oxoethoxy]-13-[(E)-non-2-enoxy]carbonyloxytridecan-7-yl] butanoate?
[1-[2-[(E)-dec-2-enoxy]-2-oxoethoxy]-13-[(E)-non-2-enoxy]carbonyloxytridecan-7-yl] butanoate has a molecular weight of 666.98 g/mol, XLogP of 10.76, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(E)-dec-2-enoxy]-2-oxoethoxy]-13-[(E)-non-2-enoxy]carbonyloxytridecan-7-yl] butanoate is sourced from PubChem (CID 170375874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).