[2-(4-formylcyclohexyl)-3-hydroxypropyl] 2-methylprop-2-enoate;1-methoxy-4-pentylbenzene

C26H40O5 — CID 142281577

IUPAC[2-(4-formylcyclohexyl)-3-hydroxypropyl] 2-methylprop-2-enoate;1-methoxy-4-pentylbenzene
SMILESC=C(C)C(=O)OCC(CO)C1CCC(C=O)CC1.CCCCCc1ccc(OC)cc1
InChIInChI=1S/C14H22O4.C12H18O/c1-10(2)14(17)18-9-13(8-16)12-5-3-11(7-15)4-6-12;1-3-4-5-6-11-7-9-12(13-2)10-8-11/h7,11-13,16H,1,3-6,8-9H2,2H3;7-10H,3-6H2,1-2H3
InChIKeySJQYCTBNWNQTCD-UHFFFAOYSA-N
MW432.60 g/mol
LogP5.15
Rot. Bonds11

About [2-(4-formylcyclohexyl)-3-hydroxypropyl] 2-methylprop-2-enoate;1-methoxy-4-pentylbenzene

[2-(4-formylcyclohexyl)-3-hydroxypropyl] 2-methylprop-2-enoate;1-methoxy-4-pentylbenzene (PubChem CID 142281577) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is [2-(4-formylcyclohexyl)-3-hydroxypropyl] 2-methylprop-2-enoate;1-methoxy-4-pentylbenzene.

Molecular Properties

Compound Name[2-(4-formylcyclohexyl)-3-hydroxypropyl] 2-methylprop-2-enoate;1-methoxy-4-pentylbenzene
PubChem CID142281577
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name[2-(4-formylcyclohexyl)-3-hydroxypropyl] 2-methylprop-2-enoate;1-methoxy-4-pentylbenzene
SMILESC=C(C)C(=O)OCC(CO)C1CCC(C=O)CC1.CCCCCc1ccc(OC)cc1
InChIInChI=1S/C14H22O4.C12H18O/c1-10(2)14(17)18-9-13(8-16)12-5-3-11(7-15)4-6-12;1-3-4-5-6-11-7-9-12(13-2)10-8-11/h7,11-13,16H,1,3-6,8-9H2,2H3;7-10H,3-6H2,1-2H3
InChIKeySJQYCTBNWNQTCD-UHFFFAOYSA-N
XLogP5.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134246720
[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 142281764
[3-hydroxy-2-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 145412043
[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate
CID 134244614
[2-[4-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134246239
[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139601199
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245693
2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]phenyl]propyl] 2-methylprop-2-enoate
CID 145411822
[4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate
CID 134246376
[2-(formyloxymethyl)-3-[4-[5-[2-(4-pentylphenyl)ethyl]-1,3-dioxan-2-yl]cyclohexyl]propyl] 2-methylprop-2-enoate;2-methylprop-2-en-1-ol
CID 145412018
[3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529431
[2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134245222

Frequently Asked Questions

What is the IUPAC name of [2-(4-formylcyclohexyl)-3-hydroxypropyl] 2-methylprop-2-enoate;1-methoxy-4-pentylbenzene?
The IUPAC name of [2-(4-formylcyclohexyl)-3-hydroxypropyl] 2-methylprop-2-enoate;1-methoxy-4-pentylbenzene (CID 142281577) is [2-(4-formylcyclohexyl)-3-hydroxypropyl] 2-methylprop-2-enoate;1-methoxy-4-pentylbenzene.
What is the SMILES notation for [2-(4-formylcyclohexyl)-3-hydroxypropyl] 2-methylprop-2-enoate;1-methoxy-4-pentylbenzene?
The canonical SMILES for [2-(4-formylcyclohexyl)-3-hydroxypropyl] 2-methylprop-2-enoate;1-methoxy-4-pentylbenzene is C=C(C)C(=O)OCC(CO)C1CCC(C=O)CC1.CCCCCc1ccc(OC)cc1.
What is the InChIKey of [2-(4-formylcyclohexyl)-3-hydroxypropyl] 2-methylprop-2-enoate;1-methoxy-4-pentylbenzene?
The InChIKey is SJQYCTBNWNQTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4.C12H18O/c1-10(2)14(17)18-9-13(8-16)12-5-3-11(7-15)4-6-12;1-3-4-5-6-11-7-9-12(13-2)10-8-11/h7,11-13,16H,1,3-6,8-9H2,2H3;7-10H,3-6H2,1-2H3.
What are the key properties of [2-(4-formylcyclohexyl)-3-hydroxypropyl] 2-methylprop-2-enoate;1-methoxy-4-pentylbenzene?
[2-(4-formylcyclohexyl)-3-hydroxypropyl] 2-methylprop-2-enoate;1-methoxy-4-pentylbenzene has a molecular weight of 432.60 g/mol, XLogP of 5.15, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-formylcyclohexyl)-3-hydroxypropyl] 2-methylprop-2-enoate;1-methoxy-4-pentylbenzene is sourced from PubChem (CID 142281577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).