(2-cyano-4-heptoxyphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate

C30H45NO5 — CID 54020585

IUPAC(2-cyano-4-heptoxyphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
SMILESCCCCCCCOc1ccc(OC(=O)C2CCC(C3OCC(CCCCC)CO3)CC2)c(C#N)c1
InChIInChI=1S/C30H45NO5/c1-3-5-7-8-10-18-33-27-16-17-28(26(19-27)20-31)36-29(32)24-12-14-25(15-13-24)30-34-21-23(22-35-30)11-9-6-4-2/h16-17,19,23-25,30H,3-15,18,21-22H2,1-2H3
InChIKeyKYQRZHBGOJBLEJ-UHFFFAOYSA-N
MW499.69 g/mol
LogP7.19
Rot. Bonds14

About (2-cyano-4-heptoxyphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate

(2-cyano-4-heptoxyphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate (PubChem CID 54020585) has the molecular formula C30H45NO5 and a molecular weight of 499.69 g/mol. Its IUPAC name is (2-cyano-4-heptoxyphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-cyano-4-heptoxyphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
PubChem CID54020585
Molecular FormulaC30H45NO5
Molecular Weight499.69 g/mol
Exact Mass499.33
IUPAC Name(2-cyano-4-heptoxyphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
SMILESCCCCCCCOc1ccc(OC(=O)C2CCC(C3OCC(CCCCC)CO3)CC2)c(C#N)c1
InChIInChI=1S/C30H45NO5/c1-3-5-7-8-10-18-33-27-16-17-28(26(19-27)20-31)36-29(32)24-12-14-25(15-13-24)30-34-21-23(22-35-30)11-9-6-4-2/h16-17,19,23-25,30H,3-15,18,21-22H2,1-2H3
InChIKeyKYQRZHBGOJBLEJ-UHFFFAOYSA-N
XLogP7.19
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.69
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-cyano-4-heptoxyphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

(3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate
CID 22359273
(2-methyl-4-propylphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
CID 54459688
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
(2,3-dicyano-4-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 3971090
(3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate
CID 70559218
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate
CID 54375017
(2,3-dicyano-4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate
CID 558255
(2,3-dicyano-4-pentoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 14549103
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23052130
4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid
CID 56622965
[(2E)-2-(1-cyano-2-oxo-2-propoxyethylidene)-4-[4-[5-(6-prop-2-enoyloxyhexyl)-1,3-dioxan-2-yl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-[5-(6-acetyloxyhexyl)-1,3-dioxan-2-yl]cyclohexane-1-carboxylate
CID 88877187

Frequently Asked Questions

What is the IUPAC name of (2-cyano-4-heptoxyphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of (2-cyano-4-heptoxyphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate (CID 54020585) is (2-cyano-4-heptoxyphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for (2-cyano-4-heptoxyphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for (2-cyano-4-heptoxyphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate is CCCCCCCOc1ccc(OC(=O)C2CCC(C3OCC(CCCCC)CO3)CC2)c(C#N)c1.
What is the InChIKey of (2-cyano-4-heptoxyphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate?
The InChIKey is KYQRZHBGOJBLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45NO5/c1-3-5-7-8-10-18-33-27-16-17-28(26(19-27)20-31)36-29(32)24-12-14-25(15-13-24)30-34-21-23(22-35-30)11-9-6-4-2/h16-17,19,23-25,30H,3-15,18,21-22H2,1-2H3.
What are the key properties of (2-cyano-4-heptoxyphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate?
(2-cyano-4-heptoxyphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate has a molecular weight of 499.69 g/mol, XLogP of 7.19, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-heptoxyphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 54020585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).