1-O-(2-methylpentan-3-yl) 4-O-oct-1-en-3-yl butanedioate

C18H32O4 — CID 91698783

IUPAC1-O-(2-methylpentan-3-yl) 4-O-oct-1-en-3-yl butanedioate
SMILESC=CC(CCCCC)OC(=O)CCC(=O)OC(CC)C(C)C
InChIInChI=1S/C18H32O4/c1-6-9-10-11-15(7-2)21-17(19)12-13-18(20)22-16(8-3)14(4)5/h7,14-16H,2,6,8-13H2,1,3-5H3
InChIKeyXCEAABHQAFXQIU-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.42
Rot. Bonds12

About 1-O-(2-methylpentan-3-yl) 4-O-oct-1-en-3-yl butanedioate

1-O-(2-methylpentan-3-yl) 4-O-oct-1-en-3-yl butanedioate (PubChem CID 91698783) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-O-(2-methylpentan-3-yl) 4-O-oct-1-en-3-yl butanedioate.

Molecular Properties

Compound Name1-O-(2-methylpentan-3-yl) 4-O-oct-1-en-3-yl butanedioate
PubChem CID91698783
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name1-O-(2-methylpentan-3-yl) 4-O-oct-1-en-3-yl butanedioate
SMILESC=CC(CCCCC)OC(=O)CCC(=O)OC(CC)C(C)C
InChIInChI=1S/C18H32O4/c1-6-9-10-11-15(7-2)21-17(19)12-13-18(20)22-16(8-3)14(4)5/h7,14-16H,2,6,8-13H2,1,3-5H3
InChIKeyXCEAABHQAFXQIU-UHFFFAOYSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.42
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'}

Analyze 1-O-(2-methylpentan-3-yl) 4-O-oct-1-en-3-yl butanedioate with MolForge

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Related Compounds

Succinic acid, hept-2-yl geranyl ester
CID 91694824
Succinic acid, 2-ethylhexyl geranyl ester
CID 91694825
Succinic acid, hept-2-yl pent-4-en-1-yl ester
CID 91694834
Succinic acid, 2-ethylhexyl pent-4-en-1-yl ester
CID 91694835
Succinic acid, 3-methylbut-2-yl dec-9-en-1-yl ester
CID 91695805
Succinic acid, dodec-2-en-1-yl 3-methylbut-2-yl ester
CID 91695948
Succinic acid, 3-methylbut-2-yl oct-1-en-3-yl ester
CID 91695991
Succinic acid, 2-methylpent-3-yl cis-hex-2-en-1-yl ester
CID 91698308
Succinic acid, dodec-2-en-1-yl 4-methylpent-2-yl ester
CID 91698544
Succinic acid, 2-ethylhexyl neryl ester
CID 91700326
Succinic acid, hept-2-yl neryl ester
CID 91700371
Succinic acid, cyclohexylmethyl pent-4-en-2-yl ester
CID 91700838

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpentan-3-yl) 4-O-oct-1-en-3-yl butanedioate?
The IUPAC name of 1-O-(2-methylpentan-3-yl) 4-O-oct-1-en-3-yl butanedioate (CID 91698783) is 1-O-(2-methylpentan-3-yl) 4-O-oct-1-en-3-yl butanedioate.
What is the SMILES notation for 1-O-(2-methylpentan-3-yl) 4-O-oct-1-en-3-yl butanedioate?
The canonical SMILES for 1-O-(2-methylpentan-3-yl) 4-O-oct-1-en-3-yl butanedioate is C=CC(CCCCC)OC(=O)CCC(=O)OC(CC)C(C)C.
What is the InChIKey of 1-O-(2-methylpentan-3-yl) 4-O-oct-1-en-3-yl butanedioate?
The InChIKey is XCEAABHQAFXQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-9-10-11-15(7-2)21-17(19)12-13-18(20)22-16(8-3)14(4)5/h7,14-16H,2,6,8-13H2,1,3-5H3.
What are the key properties of 1-O-(2-methylpentan-3-yl) 4-O-oct-1-en-3-yl butanedioate?
1-O-(2-methylpentan-3-yl) 4-O-oct-1-en-3-yl butanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.42, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpentan-3-yl) 4-O-oct-1-en-3-yl butanedioate is sourced from PubChem (CID 91698783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).