6-O-[(Z)-non-3-enyl] 1-O-nonyl hexanedioate

C24H44O4 — CID 91713684

IUPAC6-O-[(Z)-non-3-enyl] 1-O-nonyl hexanedioate
SMILESCCCCC/C=C\CCOC(=O)CCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C24H44O4/c1-3-5-7-9-11-13-17-21-27-23(25)19-15-16-20-24(26)28-22-18-14-12-10-8-6-4-2/h11,13H,3-10,12,14-22H2,1-2H3/b13-11-
InChIKeyQEWRYBXPLCOFDA-QBFSEMIESA-N
MW396.61 g/mol
LogP6.91
Rot. Bonds20

About 6-O-[(Z)-non-3-enyl] 1-O-nonyl hexanedioate

6-O-[(Z)-non-3-enyl] 1-O-nonyl hexanedioate (PubChem CID 91713684) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 6-O-[(Z)-non-3-enyl] 1-O-nonyl hexanedioate.

Molecular Properties

Compound Name6-O-[(Z)-non-3-enyl] 1-O-nonyl hexanedioate
PubChem CID91713684
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name6-O-[(Z)-non-3-enyl] 1-O-nonyl hexanedioate
SMILESCCCCC/C=C\CCOC(=O)CCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C24H44O4/c1-3-5-7-9-11-13-17-21-27-23(25)19-15-16-20-24(26)28-22-18-14-12-10-8-6-4-2/h11,13H,3-10,12,14-22H2,1-2H3/b13-11-
InChIKeyQEWRYBXPLCOFDA-QBFSEMIESA-N
XLogP6.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.91
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

1-O-octyl 5-O-[(E)-tetradec-3-enyl] pentanedioate
CID 91705732
1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate
CID 91712182
1-O-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate
CID 91708813
tetratriacontyl icos-13-enoate
CID 166098019
tetracosyl (Z)-icos-11-enoate
CID 72710761
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212

Frequently Asked Questions

What is the IUPAC name of 6-O-[(Z)-non-3-enyl] 1-O-nonyl hexanedioate?
The IUPAC name of 6-O-[(Z)-non-3-enyl] 1-O-nonyl hexanedioate (CID 91713684) is 6-O-[(Z)-non-3-enyl] 1-O-nonyl hexanedioate.
What is the SMILES notation for 6-O-[(Z)-non-3-enyl] 1-O-nonyl hexanedioate?
The canonical SMILES for 6-O-[(Z)-non-3-enyl] 1-O-nonyl hexanedioate is CCCCC/C=C\CCOC(=O)CCCCC(=O)OCCCCCCCCC.
What is the InChIKey of 6-O-[(Z)-non-3-enyl] 1-O-nonyl hexanedioate?
The InChIKey is QEWRYBXPLCOFDA-QBFSEMIESA-N. The full InChI is InChI=1S/C24H44O4/c1-3-5-7-9-11-13-17-21-27-23(25)19-15-16-20-24(26)28-22-18-14-12-10-8-6-4-2/h11,13H,3-10,12,14-22H2,1-2H3/b13-11-.
What are the key properties of 6-O-[(Z)-non-3-enyl] 1-O-nonyl hexanedioate?
6-O-[(Z)-non-3-enyl] 1-O-nonyl hexanedioate has a molecular weight of 396.61 g/mol, XLogP of 6.91, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[(Z)-non-3-enyl] 1-O-nonyl hexanedioate is sourced from PubChem (CID 91713684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).