1-O-but-3-enyl 5-O-(cyclohexylmethyl) pentanedioate

C16H26O4 — CID 91705630

IUPAC1-O-but-3-enyl 5-O-(cyclohexylmethyl) pentanedioate
SMILESC=CCCOC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C16H26O4/c1-2-3-12-19-15(17)10-7-11-16(18)20-13-14-8-5-4-6-9-14/h2,14H,1,3-13H2
InChIKeyHRLARGAGVLBNLS-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.40
Rot. Bonds9

About 1-O-but-3-enyl 5-O-(cyclohexylmethyl) pentanedioate

1-O-but-3-enyl 5-O-(cyclohexylmethyl) pentanedioate (PubChem CID 91705630) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-O-but-3-enyl 5-O-(cyclohexylmethyl) pentanedioate.

Molecular Properties

Compound Name1-O-but-3-enyl 5-O-(cyclohexylmethyl) pentanedioate
PubChem CID91705630
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name1-O-but-3-enyl 5-O-(cyclohexylmethyl) pentanedioate
SMILESC=CCCOC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C16H26O4/c1-2-3-12-19-15(17)10-7-11-16(18)20-13-14-8-5-4-6-9-14/h2,14H,1,3-13H2
InChIKeyHRLARGAGVLBNLS-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.40
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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Related Compounds

Glutaric acid, hex-4-en-1-yl cyclohexylmethyl ester
CID 91697782
Glutaric acid, cyclohexylmethyl cis-hex-3-enyl ester
CID 91697789
Glutaric acid, (cyclohex-3-enyl)methyl cyclohexylmethyl ester
CID 91700470
Glutaric acid, but-3-en-2-yl cyclohexylmethyl ester
CID 91705698
Glutaric acid, 2-ethylhexyl but-3-en-1-yl ester
CID 91705714
Glutaric acid, pent-2-en-1-yl cyclohexylmethyl ester
CID 91707062
Glutaric acid, hexa-1,5-dien-3-yl cyclohexylmethyl ester
CID 91707077
But-3-en-1-yl cyclohexanecarboxylate
CID 13529637
Diethyl 2-pent-4-enylpentanedioate
CID 101104044
Glutaric acid, cyclohexylmethyl dec-4-enyl ester
CID 91694414
Glutaric acid, cyclohexylmethyl 3-methylbut-3-en-1-yl ester
CID 91694563
Glutaric acid, cyclohexylmethyl trans-hex-3-enyl ester
CID 91697941

Frequently Asked Questions

What is the IUPAC name of 1-O-but-3-enyl 5-O-(cyclohexylmethyl) pentanedioate?
The IUPAC name of 1-O-but-3-enyl 5-O-(cyclohexylmethyl) pentanedioate (CID 91705630) is 1-O-but-3-enyl 5-O-(cyclohexylmethyl) pentanedioate.
What is the SMILES notation for 1-O-but-3-enyl 5-O-(cyclohexylmethyl) pentanedioate?
The canonical SMILES for 1-O-but-3-enyl 5-O-(cyclohexylmethyl) pentanedioate is C=CCCOC(=O)CCCC(=O)OCC1CCCCC1.
What is the InChIKey of 1-O-but-3-enyl 5-O-(cyclohexylmethyl) pentanedioate?
The InChIKey is HRLARGAGVLBNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-2-3-12-19-15(17)10-7-11-16(18)20-13-14-8-5-4-6-9-14/h2,14H,1,3-13H2.
What are the key properties of 1-O-but-3-enyl 5-O-(cyclohexylmethyl) pentanedioate?
1-O-but-3-enyl 5-O-(cyclohexylmethyl) pentanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-but-3-enyl 5-O-(cyclohexylmethyl) pentanedioate is sourced from PubChem (CID 91705630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).