1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate

C23H42O4 — CID 91712182

IUPAC1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate
SMILESCCCCC/C=C\CCOC(=O)CCCCCCCCC(=O)OCCCC
InChIInChI=1S/C23H42O4/c1-3-5-7-8-11-14-17-21-27-23(25)19-16-13-10-9-12-15-18-22(24)26-20-6-4-2/h11,14H,3-10,12-13,15-21H2,1-2H3/b14-11-
InChIKeyPOOZEKMXNFQSNT-KAMYIIQDSA-N
MW382.59 g/mol
LogP6.52
Rot. Bonds19

About 1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate

1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate (PubChem CID 91712182) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate.

Molecular Properties

Compound Name1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate
PubChem CID91712182
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate
SMILESCCCCC/C=C\CCOC(=O)CCCCCCCCC(=O)OCCCC
InChIInChI=1S/C23H42O4/c1-3-5-7-8-11-14-17-21-27-23(25)19-16-13-10-9-12-15-18-22(24)26-20-6-4-2/h11,14H,3-10,12-13,15-21H2,1-2H3/b14-11-
InChIKeyPOOZEKMXNFQSNT-KAMYIIQDSA-N
XLogP6.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.52
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

6-O-[(Z)-non-3-enyl] 1-O-nonyl hexanedioate
CID 91713684
butyl (Z)-docos-13-enoate
CID 6436513
butyl tetradec-6-enoate
CID 123290881
1-O-octyl 5-O-[(E)-tetradec-3-enyl] pentanedioate
CID 91705732
azane;butyl (Z)-octadec-9-enoate;hydrate
CID 175090208
1-O-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate
CID 91708813
tetratriacontyl icos-13-enoate
CID 166098019
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate?
The IUPAC name of 1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate (CID 91712182) is 1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate.
What is the SMILES notation for 1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate?
The canonical SMILES for 1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate is CCCCC/C=C\CCOC(=O)CCCCCCCCC(=O)OCCCC.
What is the InChIKey of 1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate?
The InChIKey is POOZEKMXNFQSNT-KAMYIIQDSA-N. The full InChI is InChI=1S/C23H42O4/c1-3-5-7-8-11-14-17-21-27-23(25)19-16-13-10-9-12-15-18-22(24)26-20-6-4-2/h11,14H,3-10,12-13,15-21H2,1-2H3/b14-11-.
What are the key properties of 1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate?
1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate has a molecular weight of 382.59 g/mol, XLogP of 6.52, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate is sourced from PubChem (CID 91712182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).