1-O-(5-methoxy-3-methylpentyl) 5-O-tridec-2-ynyl pentanedioate

C25H44O5 — CID 91706742

IUPAC1-O-(5-methoxy-3-methylpentyl) 5-O-tridec-2-ynyl pentanedioate
SMILESCCCCCCCCCCC#CCOC(=O)CCCC(=O)OCCC(C)CCOC
InChIInChI=1S/C25H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-20-29-24(26)16-15-17-25(27)30-22-19-23(2)18-21-28-3/h23H,4-12,15-22H2,1-3H3
InChIKeyMDPWLCBWQPESDE-UHFFFAOYSA-N
MW424.62 g/mol
LogP5.84
Rot. Bonds19

About 1-O-(5-methoxy-3-methylpentyl) 5-O-tridec-2-ynyl pentanedioate

1-O-(5-methoxy-3-methylpentyl) 5-O-tridec-2-ynyl pentanedioate (PubChem CID 91706742) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is 1-O-(5-methoxy-3-methylpentyl) 5-O-tridec-2-ynyl pentanedioate.

Molecular Properties

Compound Name1-O-(5-methoxy-3-methylpentyl) 5-O-tridec-2-ynyl pentanedioate
PubChem CID91706742
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Name1-O-(5-methoxy-3-methylpentyl) 5-O-tridec-2-ynyl pentanedioate
SMILESCCCCCCCCCCC#CCOC(=O)CCCC(=O)OCCC(C)CCOC
InChIInChI=1S/C25H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-20-29-24(26)16-15-17-25(27)30-22-19-23(2)18-21-28-3/h23H,4-12,15-22H2,1-3H3
InChIKeyMDPWLCBWQPESDE-UHFFFAOYSA-N
XLogP5.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate
CID 91705595
1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate
CID 91706763
hex-2-ynyl octanoate
CID 175943917
4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate
CID 91702016
3-methylheptyl octadecanoate
CID 174610316
bis(3-methyltetradecyl) hexanedioate
CID 177339640
hept-2-ynyl hexanoate
CID 175496353
1-O-[(E)-hex-4-enyl] 5-O-tridec-2-ynyl pentanedioate
CID 91698270
5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate
CID 91706986
1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708805
1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708796
2-methoxyethyl tricosa-10,12-diynoate
CID 154199637

Frequently Asked Questions

What is the IUPAC name of 1-O-(5-methoxy-3-methylpentyl) 5-O-tridec-2-ynyl pentanedioate?
The IUPAC name of 1-O-(5-methoxy-3-methylpentyl) 5-O-tridec-2-ynyl pentanedioate (CID 91706742) is 1-O-(5-methoxy-3-methylpentyl) 5-O-tridec-2-ynyl pentanedioate.
What is the SMILES notation for 1-O-(5-methoxy-3-methylpentyl) 5-O-tridec-2-ynyl pentanedioate?
The canonical SMILES for 1-O-(5-methoxy-3-methylpentyl) 5-O-tridec-2-ynyl pentanedioate is CCCCCCCCCCC#CCOC(=O)CCCC(=O)OCCC(C)CCOC.
What is the InChIKey of 1-O-(5-methoxy-3-methylpentyl) 5-O-tridec-2-ynyl pentanedioate?
The InChIKey is MDPWLCBWQPESDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-20-29-24(26)16-15-17-25(27)30-22-19-23(2)18-21-28-3/h23H,4-12,15-22H2,1-3H3.
What are the key properties of 1-O-(5-methoxy-3-methylpentyl) 5-O-tridec-2-ynyl pentanedioate?
1-O-(5-methoxy-3-methylpentyl) 5-O-tridec-2-ynyl pentanedioate has a molecular weight of 424.62 g/mol, XLogP of 5.84, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(5-methoxy-3-methylpentyl) 5-O-tridec-2-ynyl pentanedioate is sourced from PubChem (CID 91706742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).