1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate

C22H36O4 — CID 91694804

IUPAC1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OCC#CCCCCCCCCCC
InChIInChI=1S/C22H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-18-25-21(23)15-16-22(24)26-19-17-20(2)3/h2,4-12,15-19H2,1,3H3
InChIKeyPQFBRZDDXAANQT-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.35
Rot. Bonds15

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

1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate (PubChem CID 91694804) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate.

Molecular Properties

Compound Name1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate
PubChem CID91694804
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OCC#CCCCCCCCCCC
InChIInChI=1S/C22H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-18-25-21(23)15-16-22(24)26-19-17-20(2)3/h2,4-12,15-19H2,1,3H3
InChIKeyPQFBRZDDXAANQT-UHFFFAOYSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.35
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'}

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Related Compounds

hept-2-ynyl hexanoate
CID 175496353
6-O-(3-methylbut-3-enyl) 1-O-nonyl hexanedioate
CID 91694577
1-O-decyl 6-O-(3-methylbut-3-enyl) hexanedioate
CID 91694578
1-O-(3-phenylpropyl) 4-O-tridec-2-ynyl butanedioate
CID 91710213
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
oct-2-ynyl 3-oxobutanoate
CID 10330750
1-O-(5-methoxy-3-methylpentyl) 5-O-tridec-2-ynyl pentanedioate
CID 91706742
bis(3-methylbut-3-enyl) dodecanedioate
CID 142394349
oct-3-ynyl pentanoate
CID 175496394
non-3-ynyl 8-bromooctanoate
CID 164551867

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate?
The IUPAC name of 1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate (CID 91694804) is 1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate.
What is the SMILES notation for 1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate?
The canonical SMILES for 1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate is C=C(C)CCOC(=O)CCC(=O)OCC#CCCCCCCCCCC.
What is the InChIKey of 1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate?
The InChIKey is PQFBRZDDXAANQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-18-25-21(23)15-16-22(24)26-19-17-20(2)3/h2,4-12,15-19H2,1,3H3.
What are the key properties of 1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate?
1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate has a molecular weight of 364.53 g/mol, XLogP of 5.35, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate is sourced from PubChem (CID 91694804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).