pentyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate

C25H34O3 — CID 19986876

IUPACpentyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate
SMILESCCCCCOC(=O)C1CC=C(C2=CCC(c3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C25H34O3/c1-3-4-5-18-28-25(26)23-12-10-21(11-13-23)19-6-8-20(9-7-19)22-14-16-24(27-2)17-15-22/h6,10,14-17,20,23H,3-5,7-9,11-13,18H2,1-2H3
InChIKeyGJXAJGSFFUXSOG-UHFFFAOYSA-N
MW382.54 g/mol
LogP6.35
Rot. Bonds8

About pentyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate

pentyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 19986876) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is pentyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namepentyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate
PubChem CID19986876
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Namepentyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate
SMILESCCCCCOC(=O)C1CC=C(C2=CCC(c3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C25H34O3/c1-3-4-5-18-28-25(26)23-12-10-21(11-13-23)19-6-8-20(9-7-19)22-14-16-24(27-2)17-15-22/h6,10,14-17,20,23H,3-5,7-9,11-13,18H2,1-2H3
InChIKeyGJXAJGSFFUXSOG-UHFFFAOYSA-N
XLogP6.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate
CID 19986864
ethyl 4-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxylate
CID 177244801
propyl 4-[4-(4-pentoxyphenyl)phenyl]cyclohexene-1-carboxylate
CID 19986788
1-O-heptyl 2-O-(4-methoxyphenyl) cyclohexane-1,2-dicarboxylate
CID 91722003
tetraoctyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate
CID 124823047
3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984581
pentadecyl cyclopropanecarboxylate
CID 560133
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
(4-butoxyphenyl) 4-propylcyclohex-3-ene-1-carboxylate
CID 14066859
2,2-difluoroethyl 4-(4-pentoxyphenyl)cyclohexane-1-carboxylate
CID 18659031

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of pentyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate (CID 19986876) is pentyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for pentyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for pentyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate is CCCCCOC(=O)C1CC=C(C2=CCC(c3ccc(OC)cc3)CC2)CC1.
What is the InChIKey of pentyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate?
The InChIKey is GJXAJGSFFUXSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-3-4-5-18-28-25(26)23-12-10-21(11-13-23)19-6-8-20(9-7-19)22-14-16-24(27-2)17-15-22/h6,10,14-17,20,23H,3-5,7-9,11-13,18H2,1-2H3.
What are the key properties of pentyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate?
pentyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 382.54 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 19986876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).