5-O-hexa-1,5-dien-3-yl 1-O-tridec-2-ynyl pentanedioate

C24H38O4 — CID 91706687

IUPAC5-O-hexa-1,5-dien-3-yl 1-O-tridec-2-ynyl pentanedioate
SMILESC=CCC(C=C)OC(=O)CCCC(=O)OCC#CCCCCCCCCCC
InChIInChI=1S/C24H38O4/c1-4-7-8-9-10-11-12-13-14-15-16-21-27-23(25)19-17-20-24(26)28-22(6-3)18-5-2/h5-6,22H,2-4,7-14,17-21H2,1H3
InChIKeyBIUSWQXTURENPE-UHFFFAOYSA-N
MW390.56 g/mol
LogP5.91
Rot. Bonds17

About 5-O-hexa-1,5-dien-3-yl 1-O-tridec-2-ynyl pentanedioate

5-O-hexa-1,5-dien-3-yl 1-O-tridec-2-ynyl pentanedioate (PubChem CID 91706687) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 5-O-hexa-1,5-dien-3-yl 1-O-tridec-2-ynyl pentanedioate.

Molecular Properties

Compound Name5-O-hexa-1,5-dien-3-yl 1-O-tridec-2-ynyl pentanedioate
PubChem CID91706687
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name5-O-hexa-1,5-dien-3-yl 1-O-tridec-2-ynyl pentanedioate
SMILESC=CCC(C=C)OC(=O)CCCC(=O)OCC#CCCCCCCCCCC
InChIInChI=1S/C24H38O4/c1-4-7-8-9-10-11-12-13-14-15-16-21-27-23(25)19-17-20-24(26)28-22(6-3)18-5-2/h5-6,22H,2-4,7-14,17-21H2,1H3
InChIKeyBIUSWQXTURENPE-UHFFFAOYSA-N
XLogP5.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.91
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-O-hexa-1,5-dien-3-yl 1-O-tridec-2-ynyl 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

hept-2-ynyl hexanoate
CID 175496353
5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate
CID 91706986
hex-2-ynyl octanoate
CID 175943917
4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate
CID 91702016
1-O-[(E)-hex-4-enyl] 5-O-tridec-2-ynyl pentanedioate
CID 91698270
1-O-octyl 6-O-pent-4-en-2-yl hexanedioate
CID 91713336
1-O-hexyl 10-O-pent-4-en-2-yl decanedioate
CID 91729319
1-O-(5-methoxy-3-methylpentyl) 5-O-tridec-2-ynyl pentanedioate
CID 91706742
non-2-ynyl 8-(2-hydroxyethylamino)octanoate
CID 164552768
1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate
CID 91694804
prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122

Frequently Asked Questions

What is the IUPAC name of 5-O-hexa-1,5-dien-3-yl 1-O-tridec-2-ynyl pentanedioate?
The IUPAC name of 5-O-hexa-1,5-dien-3-yl 1-O-tridec-2-ynyl pentanedioate (CID 91706687) is 5-O-hexa-1,5-dien-3-yl 1-O-tridec-2-ynyl pentanedioate.
What is the SMILES notation for 5-O-hexa-1,5-dien-3-yl 1-O-tridec-2-ynyl pentanedioate?
The canonical SMILES for 5-O-hexa-1,5-dien-3-yl 1-O-tridec-2-ynyl pentanedioate is C=CCC(C=C)OC(=O)CCCC(=O)OCC#CCCCCCCCCCC.
What is the InChIKey of 5-O-hexa-1,5-dien-3-yl 1-O-tridec-2-ynyl pentanedioate?
The InChIKey is BIUSWQXTURENPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-4-7-8-9-10-11-12-13-14-15-16-21-27-23(25)19-17-20-24(26)28-22(6-3)18-5-2/h5-6,22H,2-4,7-14,17-21H2,1H3.
What are the key properties of 5-O-hexa-1,5-dien-3-yl 1-O-tridec-2-ynyl pentanedioate?
5-O-hexa-1,5-dien-3-yl 1-O-tridec-2-ynyl pentanedioate has a molecular weight of 390.56 g/mol, XLogP of 5.91, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-hexa-1,5-dien-3-yl 1-O-tridec-2-ynyl pentanedioate is sourced from PubChem (CID 91706687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).