methyl 2-acetyloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexene-1-carboxylate

C25H40O4 — CID 54441362

IUPACmethyl 2-acetyloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexene-1-carboxylate
SMILESCCCC1CCC(C2CCC(C3CCC(C(=O)OC)=C(OC(C)=O)C3)CC2)CC1
InChIInChI=1S/C25H40O4/c1-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-15-23(25(27)28-3)24(16-22)29-17(2)26/h18-22H,4-16H2,1-3H3
InChIKeyWOIGUKBKLCRBCI-UHFFFAOYSA-N
MW404.59 g/mol
LogP6.19
Rot. Bonds6

About methyl 2-acetyloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexene-1-carboxylate

methyl 2-acetyloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexene-1-carboxylate (PubChem CID 54441362) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is methyl 2-acetyloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexene-1-carboxylate
PubChem CID54441362
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Namemethyl 2-acetyloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexene-1-carboxylate
SMILESCCCC1CCC(C2CCC(C3CCC(C(=O)OC)=C(OC(C)=O)C3)CC2)CC1
InChIInChI=1S/C25H40O4/c1-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-15-23(25(27)28-3)24(16-22)29-17(2)26/h18-22H,4-16H2,1-3H3
InChIKeyWOIGUKBKLCRBCI-UHFFFAOYSA-N
XLogP6.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate
CID 70479427
2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl acetate
CID 69125498
(4-acetyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23335039
methyl (1S)-1-methyl-2-oxo-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate
CID 70371560
[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl] acetate
CID 70424694
2-propyl-5-(4-propylcyclohexyl)cyclohexan-1-one
CID 23041295
6-[2-(4-propylcyclohexyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 139837444
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 70376540
[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate
CID 70424682
1-[4-(2-fluoroethyl)cyclohexyl]-4-(4-propylcyclohexyl)cyclohexane
CID 18344057
1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18344046

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexene-1-carboxylate?
The IUPAC name of methyl 2-acetyloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexene-1-carboxylate (CID 54441362) is methyl 2-acetyloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-acetyloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-acetyloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexene-1-carboxylate is CCCC1CCC(C2CCC(C3CCC(C(=O)OC)=C(OC(C)=O)C3)CC2)CC1.
What is the InChIKey of methyl 2-acetyloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexene-1-carboxylate?
The InChIKey is WOIGUKBKLCRBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-15-23(25(27)28-3)24(16-22)29-17(2)26/h18-22H,4-16H2,1-3H3.
What are the key properties of methyl 2-acetyloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexene-1-carboxylate?
methyl 2-acetyloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexene-1-carboxylate has a molecular weight of 404.59 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 54441362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).