1-O-(3-phenylpropyl) 4-O-tridec-2-ynyl butanedioate

C26H38O4 — CID 91710213

IUPAC1-O-(3-phenylpropyl) 4-O-tridec-2-ynyl butanedioate
SMILESCCCCCCCCCCC#CCOC(=O)CCC(=O)OCCCc1ccccc1
InChIInChI=1S/C26H38O4/c1-2-3-4-5-6-7-8-9-10-11-15-22-29-25(27)20-21-26(28)30-23-16-19-24-17-13-12-14-18-24/h12-14,17-18H,2-10,16,19-23H2,1H3
InChIKeyMNQIHPXYKQJRFC-UHFFFAOYSA-N
MW414.59 g/mol
LogP6.02
Rot. Bonds16

About 1-O-(3-phenylpropyl) 4-O-tridec-2-ynyl butanedioate

1-O-(3-phenylpropyl) 4-O-tridec-2-ynyl butanedioate (PubChem CID 91710213) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-O-(3-phenylpropyl) 4-O-tridec-2-ynyl butanedioate.

Molecular Properties

Compound Name1-O-(3-phenylpropyl) 4-O-tridec-2-ynyl butanedioate
PubChem CID91710213
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name1-O-(3-phenylpropyl) 4-O-tridec-2-ynyl butanedioate
SMILESCCCCCCCCCCC#CCOC(=O)CCC(=O)OCCCc1ccccc1
InChIInChI=1S/C26H38O4/c1-2-3-4-5-6-7-8-9-10-11-15-22-29-25(27)20-21-26(28)30-23-16-19-24-17-13-12-14-18-24/h12-14,17-18H,2-10,16,19-23H2,1H3
InChIKeyMNQIHPXYKQJRFC-UHFFFAOYSA-N
XLogP6.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.02
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

1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate
CID 91694804
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
bis(3-phenylpropyl) decanedioate
CID 91710064
octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate
CID 91710114
4-O-benzyl 1-O-octyl butanedioate
CID 528266
4-phenylbutyl butanoate
CID 59678642
bis(3-phenylpropyl) hexanedioate
CID 59854363
benzyl tetradec-3-ynoate
CID 12027074

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-phenylpropyl) 4-O-tridec-2-ynyl butanedioate?
The IUPAC name of 1-O-(3-phenylpropyl) 4-O-tridec-2-ynyl butanedioate (CID 91710213) is 1-O-(3-phenylpropyl) 4-O-tridec-2-ynyl butanedioate.
What is the SMILES notation for 1-O-(3-phenylpropyl) 4-O-tridec-2-ynyl butanedioate?
The canonical SMILES for 1-O-(3-phenylpropyl) 4-O-tridec-2-ynyl butanedioate is CCCCCCCCCCC#CCOC(=O)CCC(=O)OCCCc1ccccc1.
What is the InChIKey of 1-O-(3-phenylpropyl) 4-O-tridec-2-ynyl butanedioate?
The InChIKey is MNQIHPXYKQJRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4/c1-2-3-4-5-6-7-8-9-10-11-15-22-29-25(27)20-21-26(28)30-23-16-19-24-17-13-12-14-18-24/h12-14,17-18H,2-10,16,19-23H2,1H3.
What are the key properties of 1-O-(3-phenylpropyl) 4-O-tridec-2-ynyl butanedioate?
1-O-(3-phenylpropyl) 4-O-tridec-2-ynyl butanedioate has a molecular weight of 414.59 g/mol, XLogP of 6.02, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-phenylpropyl) 4-O-tridec-2-ynyl butanedioate is sourced from PubChem (CID 91710213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).