1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate

C31H58O4 — CID 157416257

IUPAC1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(=O)OC(CCCCCC)CCCCCC
InChIInChI=1S/C31H58O4/c1-4-7-10-13-14-18-23-28-34-30(32)26-21-16-15-17-22-27-31(33)35-29(24-19-11-8-5-2)25-20-12-9-6-3/h18,23,29H,4-17,19-22,24-28H2,1-3H3/b23-18-
InChIKeyFZNPQDDJLCSXKY-NKFKGCMQSA-N
MW494.80 g/mol
LogP9.64
Rot. Bonds26

About 1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate

1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate (PubChem CID 157416257) has the molecular formula C31H58O4 and a molecular weight of 494.80 g/mol. Its IUPAC name is 1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate.

Molecular Properties

Compound Name1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
PubChem CID157416257
Molecular FormulaC31H58O4
Molecular Weight494.80 g/mol
Exact Mass494.43
IUPAC Name1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(=O)OC(CCCCCC)CCCCCC
InChIInChI=1S/C31H58O4/c1-4-7-10-13-14-18-23-28-34-30(32)26-21-16-15-17-22-27-31(33)35-29(24-19-11-8-5-2)25-20-12-9-6-3/h18,23,29H,4-17,19-22,24-28H2,1-3H3/b23-18-
InChIKeyFZNPQDDJLCSXKY-NKFKGCMQSA-N
XLogP9.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate
CID 123979530
hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate
CID 158592077
bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate
CID 171792484
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
ethyl 12-octadec-9-enoyloxyoctadecanoate
CID 91498205
bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate
CID 58070120
[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
[(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126717587
1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 58070074
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492

Frequently Asked Questions

What is the IUPAC name of 1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate?
The IUPAC name of 1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate (CID 157416257) is 1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate.
What is the SMILES notation for 1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate?
The canonical SMILES for 1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate is CCCCCC/C=C\COC(=O)CCCCCCCC(=O)OC(CCCCCC)CCCCCC.
What is the InChIKey of 1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate?
The InChIKey is FZNPQDDJLCSXKY-NKFKGCMQSA-N. The full InChI is InChI=1S/C31H58O4/c1-4-7-10-13-14-18-23-28-34-30(32)26-21-16-15-17-22-27-31(33)35-29(24-19-11-8-5-2)25-20-12-9-6-3/h18,23,29H,4-17,19-22,24-28H2,1-3H3/b23-18-.
What are the key properties of 1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate?
1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate has a molecular weight of 494.80 g/mol, XLogP of 9.64, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate is sourced from PubChem (CID 157416257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).