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

C22H38O4 — CID 91700474

IUPAC1-O-(cyclohex-3-en-1-ylmethyl) 5-O-decan-2-yl pentanedioate
SMILESCCCCCCCCC(C)OC(=O)CCCC(=O)OCC1CC=CCC1
InChIInChI=1S/C22H38O4/c1-3-4-5-6-7-9-13-19(2)26-22(24)17-12-16-21(23)25-18-20-14-10-8-11-15-20/h8,10,19-20H,3-7,9,11-18H2,1-2H3
InChIKeyPKTUCXFZABVSON-UHFFFAOYSA-N
MW366.54 g/mol
LogP5.74
Rot. Bonds14

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

1-O-(cyclohex-3-en-1-ylmethyl) 5-O-decan-2-yl pentanedioate (PubChem CID 91700474) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-decan-2-yl pentanedioate.

Molecular Properties

Compound Name1-O-(cyclohex-3-en-1-ylmethyl) 5-O-decan-2-yl pentanedioate
PubChem CID91700474
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name1-O-(cyclohex-3-en-1-ylmethyl) 5-O-decan-2-yl pentanedioate
SMILESCCCCCCCCC(C)OC(=O)CCCC(=O)OCC1CC=CCC1
InChIInChI=1S/C22H38O4/c1-3-4-5-6-7-9-13-19(2)26-22(24)17-12-16-21(23)25-18-20-14-10-8-11-15-20/h8,10,19-20H,3-7,9,11-18H2,1-2H3
InChIKeyPKTUCXFZABVSON-UHFFFAOYSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.74
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

Diisopropyl dilinoleate
CID 57356744
(Z,Z,Z)-11,14,17-Eicosatrienyl 4-methylvalerate
CID 56935998
4-Methyl-3-heptyl linoleate
CID 56936029
4-Methyl-3-heptyl oleate
CID 56936030
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
4-Methyl-3-heptyl palmitoleate
CID 56936032
9,12-Octadecadienoic acid (9Z,12Z)-, 12-(2-ethylhexyl)oxy-1-hexyl-12-oxododecyl ester
CID 53427349
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

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-decan-2-yl pentanedioate?
The IUPAC name of 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-decan-2-yl pentanedioate (CID 91700474) is 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-decan-2-yl pentanedioate.
What is the SMILES notation for 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-decan-2-yl pentanedioate?
The canonical SMILES for 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-decan-2-yl pentanedioate is CCCCCCCCC(C)OC(=O)CCCC(=O)OCC1CC=CCC1.
What is the InChIKey of 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-decan-2-yl pentanedioate?
The InChIKey is PKTUCXFZABVSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-3-4-5-6-7-9-13-19(2)26-22(24)17-12-16-21(23)25-18-20-14-10-8-11-15-20/h8,10,19-20H,3-7,9,11-18H2,1-2H3.
What are the key properties of 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-decan-2-yl pentanedioate?
1-O-(cyclohex-3-en-1-ylmethyl) 5-O-decan-2-yl pentanedioate has a molecular weight of 366.54 g/mol, XLogP of 5.74, 14 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-decan-2-yl pentanedioate is sourced from PubChem (CID 91700474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).