[1-methyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate

C25H32O2 — CID 147665038

IUPAC[1-methyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc2cc(C3CCC(CCCCC)CC3)ccc2c1C
InChIInChI=1S/C25H32O2/c1-4-6-7-8-19-9-11-20(12-10-19)21-13-15-23-18(3)24(27-25(26)5-2)16-14-22(23)17-21/h5,13-17,19-20H,2,4,6-12H2,1,3H3
InChIKeyGMCYSEMCBSGPGU-UHFFFAOYSA-N
MW364.53 g/mol
LogP7.09
Rot. Bonds7

About [1-methyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate

[1-methyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate (PubChem CID 147665038) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is [1-methyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-methyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate
PubChem CID147665038
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Name[1-methyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc2cc(C3CCC(CCCCC)CC3)ccc2c1C
InChIInChI=1S/C25H32O2/c1-4-6-7-8-19-9-11-20(12-10-19)21-13-15-23-18(3)24(27-25(26)5-2)16-14-22(23)17-21/h5,13-17,19-20H,2,4,6-12H2,1,3H3
InChIKeyGMCYSEMCBSGPGU-UHFFFAOYSA-N
XLogP7.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[1-methanimidoyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate
CID 134223143
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
1-fluoro-6-(4-pentylcyclohexyl)-2-prop-2-enoxynaphthalene
CID 139861263
[1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-yl] trifluoromethanesulfonate
CID 139850018
[6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate
CID 20500391
2-[2-[4-(3-hydroxypropyl)cyclohexyl]-5-(4-pentylcyclohexyl)phenoxy]ethyl prop-2-enoate
CID 134193678
1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-ol
CID 139850039
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
6-(4-pentylcyclohexyl)naphthalen-2-ol
CID 139850093
1-(difluoromethoxy)-2-ethyl-6-(4-pentylcyclohexyl)naphthalene
CID 139861191
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one
CID 19101207
1-fluoro-6-(4-pentylcyclohexyl)-2-(trifluoromethyl)naphthalene
CID 139856218

Frequently Asked Questions

What is the IUPAC name of [1-methyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate?
The IUPAC name of [1-methyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate (CID 147665038) is [1-methyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate.
What is the SMILES notation for [1-methyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate?
The canonical SMILES for [1-methyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate is C=CC(=O)Oc1ccc2cc(C3CCC(CCCCC)CC3)ccc2c1C.
What is the InChIKey of [1-methyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate?
The InChIKey is GMCYSEMCBSGPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2/c1-4-6-7-8-19-9-11-20(12-10-19)21-13-15-23-18(3)24(27-25(26)5-2)16-14-22(23)17-21/h5,13-17,19-20H,2,4,6-12H2,1,3H3.
What are the key properties of [1-methyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate?
[1-methyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate has a molecular weight of 364.53 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate is sourced from PubChem (CID 147665038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).