5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(cyclohexylmethyl) pentanedioate

C19H30O4 — CID 91700470

IUPAC5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(cyclohexylmethyl) pentanedioate
SMILESO=C(CCCC(=O)OCC1CCCCC1)OCC1CC=CCC1
InChIInChI=1S/C19H30O4/c20-18(22-14-16-8-3-1-4-9-16)12-7-13-19(21)23-15-17-10-5-2-6-11-17/h1,3,16-17H,2,4-15H2
InChIKeySDPSBKQUWGENEW-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.18
Rot. Bonds8

About 5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(cyclohexylmethyl) pentanedioate

5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(cyclohexylmethyl) pentanedioate (PubChem CID 91700470) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(cyclohexylmethyl) pentanedioate.

Molecular Properties

Compound Name5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(cyclohexylmethyl) pentanedioate
PubChem CID91700470
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(cyclohexylmethyl) pentanedioate
SMILESO=C(CCCC(=O)OCC1CCCCC1)OCC1CC=CCC1
InChIInChI=1S/C19H30O4/c20-18(22-14-16-8-3-1-4-9-16)12-7-13-19(21)23-15-17-10-5-2-6-11-17/h1,3,16-17H,2,4-15H2
InChIKeySDPSBKQUWGENEW-UHFFFAOYSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bis(cyclohex-3-en-1-ylmethyl) hexanedioate
CID 45071
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-ethylhexyl ester
CID 91697967
Glutaric acid, di(1-(cyclohex-2-enyl)hex-3-yl) ester
CID 91700453
Glutaric acid, di((cyclohex-3-enyl)methyl) ester
CID 91700471
Glutaric acid, (cyclohex-3-enyl)methyl 3-methylbut-2-yl ester
CID 91700472
Glutaric acid, (cyclohex-3-enyl)methyl hept-2-yl ester
CID 91700473
Glutaric acid, (cyclohex-3-enyl)methyl dec-2-yl ester
CID 91700474
Glutaric acid, 1-(cyclohex-2-enyl)hex-3-yl 2-ethylhexyl ester
CID 91700482
Glutaric acid, 1-(cyclohex-2-enyl)hex-3-yl cyclohexylmethyl ester
CID 91700483

Frequently Asked Questions

What is the IUPAC name of 5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(cyclohexylmethyl) pentanedioate?
The IUPAC name of 5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(cyclohexylmethyl) pentanedioate (CID 91700470) is 5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(cyclohexylmethyl) pentanedioate.
What is the SMILES notation for 5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(cyclohexylmethyl) pentanedioate?
The canonical SMILES for 5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(cyclohexylmethyl) pentanedioate is O=C(CCCC(=O)OCC1CCCCC1)OCC1CC=CCC1.
What is the InChIKey of 5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(cyclohexylmethyl) pentanedioate?
The InChIKey is SDPSBKQUWGENEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c20-18(22-14-16-8-3-1-4-9-16)12-7-13-19(21)23-15-17-10-5-2-6-11-17/h1,3,16-17H,2,4-15H2.
What are the key properties of 5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(cyclohexylmethyl) pentanedioate?
5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(cyclohexylmethyl) pentanedioate has a molecular weight of 322.45 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(cyclohexylmethyl) pentanedioate is sourced from PubChem (CID 91700470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).