4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C24H40O3 — CID 88949927

IUPAC4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESC=CC(=C)OCCCCOC(=O)C1CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C24H40O3/c1-4-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)24(25)27-18-7-6-17-26-19(3)5-2/h5,20-23H,2-4,6-18H2,1H3
InChIKeyCUFKOWNXRXGXOP-UHFFFAOYSA-N
MW376.58 g/mol
LogP6.44
Rot. Bonds11

About 4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 88949927) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is 4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID88949927
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESC=CC(=C)OCCCCOC(=O)C1CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C24H40O3/c1-4-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)24(25)27-18-7-6-17-26-19(3)5-2/h5,20-23H,2-4,6-18H2,1H3
InChIKeyCUFKOWNXRXGXOP-UHFFFAOYSA-N
XLogP6.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate
CID 126578276
ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate
CID 149289083
4-(2-methylprop-2-enoyloxy)butyl 4-propylcyclohexane-1-carboxylate;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]-4-(4-propylcyclohexyl)cyclohexyl]ethyl 2-methylprop-2-enoate;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]-4-propylcyclohexyl]ethyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate;4-prop-2-enoyloxybutyl 4-propylcyclohexane-1-carboxylate;2-[1-(2-prop-2-enoyloxyethyl)-4-(4-propylcyclohexyl)cyclohexyl]ethyl prop-2-enoate;2-[1-(2-prop-2-enoyloxyethyl)-4-propylcyclohexyl]ethyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 162094296
4-formyloxybutyl 4-butylcyclohexane-1-carboxylate
CID 90194300
butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate
CID 70829178
4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid
CID 146495974
3-[1-[2-[1-(3-buta-1,3-dien-2-yloxypropoxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl]oxypropyl prop-2-enoate
CID 59309314
prop-2-enyl 4-butylcyclohexane-1-carboxylate
CID 139948297
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 142301465
[4-(6-prop-2-enoyloxyhexylsulfonyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 59281735

Frequently Asked Questions

What is the IUPAC name of 4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of 4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 88949927) is 4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for 4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is C=CC(=C)OCCCCOC(=O)C1CCC(C2CCC(CCC)CC2)CC1.
What is the InChIKey of 4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is CUFKOWNXRXGXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O3/c1-4-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)24(25)27-18-7-6-17-26-19(3)5-2/h5,20-23H,2-4,6-18H2,1H3.
What are the key properties of 4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 376.58 g/mol, XLogP of 6.44, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 88949927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).