4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate

C27H48O4 — CID 91702016

IUPAC4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate
SMILESCCCCCCCCCCC#CCOC(=O)CCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C27H48O4/c1-4-6-8-10-12-13-14-15-16-18-20-24-30-26(28)22-23-27(29)31-25(3)21-19-17-11-9-7-5-2/h25H,4-17,19,21-24H2,1-3H3
InChIKeyHVPSJORHFSCESD-UHFFFAOYSA-N
MW436.68 g/mol
LogP7.53
Rot. Bonds20

About 4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate

4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate (PubChem CID 91702016) has the molecular formula C27H48O4 and a molecular weight of 436.68 g/mol. Its IUPAC name is 4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate.

Molecular Properties

Compound Name4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate
PubChem CID91702016
Molecular FormulaC27H48O4
Molecular Weight436.68 g/mol
Exact Mass436.36
IUPAC Name4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate
SMILESCCCCCCCCCCC#CCOC(=O)CCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C27H48O4/c1-4-6-8-10-12-13-14-15-16-18-20-24-30-26(28)22-23-27(29)31-25(3)21-19-17-11-9-7-5-2/h25H,4-17,19,21-24H2,1-3H3
InChIKeyHVPSJORHFSCESD-UHFFFAOYSA-N
XLogP7.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate
CID 91706986
4-O-decan-2-yl 1-O-tetradecyl butanedioate
CID 91710519
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
4-O-decan-2-yl 1-O-(3-methylpentyl) butanedioate
CID 91698746
hex-2-ynyl octanoate
CID 175943917
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
nonan-2-yl butanoate
CID 551252
heptadecan-2-yl tetradecanoate
CID 54293612

Frequently Asked Questions

What is the IUPAC name of 4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate?
The IUPAC name of 4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate (CID 91702016) is 4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate.
What is the SMILES notation for 4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate?
The canonical SMILES for 4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate is CCCCCCCCCCC#CCOC(=O)CCC(=O)OC(C)CCCCCCCC.
What is the InChIKey of 4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate?
The InChIKey is HVPSJORHFSCESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O4/c1-4-6-8-10-12-13-14-15-16-18-20-24-30-26(28)22-23-27(29)31-25(3)21-19-17-11-9-7-5-2/h25H,4-17,19,21-24H2,1-3H3.
What are the key properties of 4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate?
4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate has a molecular weight of 436.68 g/mol, XLogP of 7.53, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate is sourced from PubChem (CID 91702016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).