1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(3-methylbutan-2-yl) pentanedioate

C17H28O4 — CID 91700472

IUPAC1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(3-methylbutan-2-yl) pentanedioate
SMILESCC(C)C(C)OC(=O)CCCC(=O)OCC1CC=CCC1
InChIInChI=1S/C17H28O4/c1-13(2)14(3)21-17(19)11-7-10-16(18)20-12-15-8-5-4-6-9-15/h4-5,13-15H,6-12H2,1-3H3
InChIKeyBADOUWWRKUBXRJ-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.64
Rot. Bonds8

About 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(3-methylbutan-2-yl) pentanedioate

1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(3-methylbutan-2-yl) pentanedioate (PubChem CID 91700472) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(3-methylbutan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(3-methylbutan-2-yl) pentanedioate
PubChem CID91700472
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(3-methylbutan-2-yl) pentanedioate
SMILESCC(C)C(C)OC(=O)CCCC(=O)OCC1CC=CCC1
InChIInChI=1S/C17H28O4/c1-13(2)14(3)21-17(19)11-7-10-16(18)20-12-15-8-5-4-6-9-15/h4-5,13-15H,6-12H2,1-3H3
InChIKeyBADOUWWRKUBXRJ-UHFFFAOYSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(3-methylbutan-2-yl) pentanedioate with MolForge

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Related Compounds

Butyl cyclohex-3-ene-1-carboxylate
CID 3015950
Glutaric acid, (cyclohex-3-enyl)methyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91700440
Siglure
CID 164964
Isopropyl cyclohexane-3-ene carboxylate
CID 15930975
Glutaric acid, (cyclohex-3-enyl)methyl 1,1,1-trifluoroprop-2-yl ester
CID 91700438
Glutaric acid, (cyclohex-3-enyl)methyl 2,2,3,3-tetrafluoropropyl ester
CID 91700439
Glutaric acid, 1-(cyclohex-2-enyl)hex-3-yl 1,1,1-trifluoroprop-2-yl ester
CID 91700448
Glutaric acid, 1-(cyclohex-2-enyl)hex-3-yl 2,2,3,3-tetrafluoropropyl ester
CID 91700449
Glutaric acid, 1-(cyclohex-2-enyl)hex-3-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91700450
Citronellyl glutarate
CID 53662940
1-Methylpropyl trans-6-methyl-3-cyclohexene-1-carboxylate
CID 68112639
dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate
CID 135076084

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
The IUPAC name of 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(3-methylbutan-2-yl) pentanedioate (CID 91700472) is 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(3-methylbutan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(3-methylbutan-2-yl) pentanedioate is CC(C)C(C)OC(=O)CCCC(=O)OCC1CC=CCC1.
What is the InChIKey of 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
The InChIKey is BADOUWWRKUBXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-13(2)14(3)21-17(19)11-7-10-16(18)20-12-15-8-5-4-6-9-15/h4-5,13-15H,6-12H2,1-3H3.
What are the key properties of 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(3-methylbutan-2-yl) pentanedioate has a molecular weight of 296.41 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(3-methylbutan-2-yl) pentanedioate is sourced from PubChem (CID 91700472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).