4-O-(3-methylbut-3-enyl) 1-O-nonyl butanedioate

C18H32O4 — CID 91694468

IUPAC4-O-(3-methylbut-3-enyl) 1-O-nonyl butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OCCCCCCCCC
InChIInChI=1S/C18H32O4/c1-4-5-6-7-8-9-10-14-21-17(19)11-12-18(20)22-15-13-16(2)3/h2,4-15H2,1,3H3
InChIKeyMLIHBBWEWPFUOJ-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.57
Rot. Bonds14

About 4-O-(3-methylbut-3-enyl) 1-O-nonyl butanedioate

4-O-(3-methylbut-3-enyl) 1-O-nonyl butanedioate (PubChem CID 91694468) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 4-O-(3-methylbut-3-enyl) 1-O-nonyl butanedioate.

Molecular Properties

Compound Name4-O-(3-methylbut-3-enyl) 1-O-nonyl butanedioate
PubChem CID91694468
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name4-O-(3-methylbut-3-enyl) 1-O-nonyl butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OCCCCCCCCC
InChIInChI=1S/C18H32O4/c1-4-5-6-7-8-9-10-14-21-17(19)11-12-18(20)22-15-13-16(2)3/h2,4-15H2,1,3H3
InChIKeyMLIHBBWEWPFUOJ-UHFFFAOYSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.57
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(3-methylbut-3-enyl) 1-O-nonyl butanedioate?
The IUPAC name of 4-O-(3-methylbut-3-enyl) 1-O-nonyl butanedioate (CID 91694468) is 4-O-(3-methylbut-3-enyl) 1-O-nonyl butanedioate.
What is the SMILES notation for 4-O-(3-methylbut-3-enyl) 1-O-nonyl butanedioate?
The canonical SMILES for 4-O-(3-methylbut-3-enyl) 1-O-nonyl butanedioate is C=C(C)CCOC(=O)CCC(=O)OCCCCCCCCC.
What is the InChIKey of 4-O-(3-methylbut-3-enyl) 1-O-nonyl butanedioate?
The InChIKey is MLIHBBWEWPFUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-4-5-6-7-8-9-10-14-21-17(19)11-12-18(20)22-15-13-16(2)3/h2,4-15H2,1,3H3.
What are the key properties of 4-O-(3-methylbut-3-enyl) 1-O-nonyl butanedioate?
4-O-(3-methylbut-3-enyl) 1-O-nonyl butanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.57, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-methylbut-3-enyl) 1-O-nonyl butanedioate is sourced from PubChem (CID 91694468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).