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

C19H32O4 — CID 91700473

IUPAC1-O-(cyclohex-3-en-1-ylmethyl) 5-O-heptan-2-yl pentanedioate
SMILESCCCCCC(C)OC(=O)CCCC(=O)OCC1CC=CCC1
InChIInChI=1S/C19H32O4/c1-3-4-6-10-16(2)23-19(21)14-9-13-18(20)22-15-17-11-7-5-8-12-17/h5,7,16-17H,3-4,6,8-15H2,1-2H3
InChIKeyLVPXKBAQURPTDU-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.57
Rot. Bonds11

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

1-O-(cyclohex-3-en-1-ylmethyl) 5-O-heptan-2-yl pentanedioate (PubChem CID 91700473) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-heptan-2-yl pentanedioate.

Molecular Properties

Compound Name1-O-(cyclohex-3-en-1-ylmethyl) 5-O-heptan-2-yl pentanedioate
PubChem CID91700473
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name1-O-(cyclohex-3-en-1-ylmethyl) 5-O-heptan-2-yl pentanedioate
SMILESCCCCCC(C)OC(=O)CCCC(=O)OCC1CC=CCC1
InChIInChI=1S/C19H32O4/c1-3-4-6-10-16(2)23-19(21)14-9-13-18(20)22-15-17-11-7-5-8-12-17/h5,7,16-17H,3-4,6,8-15H2,1-2H3
InChIKeyLVPXKBAQURPTDU-UHFFFAOYSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
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'}

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

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Related Compounds

3-Cyclohexene-1-carboxylic acid, 2-ethylhexyl ester
CID 112639
Isopropyl cyclohexane-3-ene carboxylate
CID 15930975
Glutaric acid, (cyclohex-3-enyl)methyl 1,1,1-trifluoroprop-2-yl ester
CID 91700438
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
5,12-Dimethyl-1-oxacyclododec-6-en-2-one
CID 162413743
Citronellyl glutarate
CID 53662940
Glutaric acid, hex-4-en-1-yl cyclohexylmethyl ester
CID 91697782
Glutaric acid, cyclohexylmethyl cis-hex-3-enyl ester
CID 91697789
Glutaric acid, hex-4-en-1-yl 2-methylpent-3-yl ester
CID 91697848
Glutaric acid, hex-4-en-1-yl 3-methylbut-2-yl ester
CID 91697914

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-heptan-2-yl pentanedioate?
The IUPAC name of 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-heptan-2-yl pentanedioate (CID 91700473) is 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-heptan-2-yl pentanedioate.
What is the SMILES notation for 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-heptan-2-yl pentanedioate?
The canonical SMILES for 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-heptan-2-yl pentanedioate is CCCCCC(C)OC(=O)CCCC(=O)OCC1CC=CCC1.
What is the InChIKey of 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-heptan-2-yl pentanedioate?
The InChIKey is LVPXKBAQURPTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-3-4-6-10-16(2)23-19(21)14-9-13-18(20)22-15-17-11-7-5-8-12-17/h5,7,16-17H,3-4,6,8-15H2,1-2H3.
What are the key properties of 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-heptan-2-yl pentanedioate?
1-O-(cyclohex-3-en-1-ylmethyl) 5-O-heptan-2-yl pentanedioate has a molecular weight of 324.46 g/mol, XLogP of 4.57, 11 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-heptan-2-yl pentanedioate is sourced from PubChem (CID 91700473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).