[3-(3-methoxypropyl)-4-(4-methylcyclohexyl)phenyl]methanol;2-methylprop-2-enal

C22H34O3 — CID 145121920

IUPAC[3-(3-methoxypropyl)-4-(4-methylcyclohexyl)phenyl]methanol;2-methylprop-2-enal
SMILESC=C(C)C=O.COCCCc1cc(CO)ccc1C1CCC(C)CC1
InChIInChI=1S/C18H28O2.C4H6O/c1-14-5-8-16(9-6-14)18-10-7-15(13-19)12-17(18)4-3-11-20-2;1-4(2)3-5/h7,10,12,14,16,19H,3-6,8-9,11,13H2,1-2H3;3H,1H2,2H3
InChIKeyJKAUSOHTKCUVLK-UHFFFAOYSA-N
MW346.51 g/mol
LogP4.81
Rot. Bonds7

About [3-(3-methoxypropyl)-4-(4-methylcyclohexyl)phenyl]methanol;2-methylprop-2-enal

[3-(3-methoxypropyl)-4-(4-methylcyclohexyl)phenyl]methanol;2-methylprop-2-enal (PubChem CID 145121920) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [3-(3-methoxypropyl)-4-(4-methylcyclohexyl)phenyl]methanol;2-methylprop-2-enal.

Molecular Properties

Compound Name[3-(3-methoxypropyl)-4-(4-methylcyclohexyl)phenyl]methanol;2-methylprop-2-enal
PubChem CID145121920
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[3-(3-methoxypropyl)-4-(4-methylcyclohexyl)phenyl]methanol;2-methylprop-2-enal
SMILESC=C(C)C=O.COCCCc1cc(CO)ccc1C1CCC(C)CC1
InChIInChI=1S/C18H28O2.C4H6O/c1-14-5-8-16(9-6-14)18-10-7-15(13-19)12-17(18)4-3-11-20-2;1-4(2)3-5/h7,10,12,14,16,19H,3-6,8-9,11,13H2,1-2H3;3H,1H2,2H3
InChIKeyJKAUSOHTKCUVLK-UHFFFAOYSA-N
XLogP4.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxypropyl)-4-(4-methylcyclohexyl)phenyl]methanol;2-methylprop-2-enal?
The IUPAC name of [3-(3-methoxypropyl)-4-(4-methylcyclohexyl)phenyl]methanol;2-methylprop-2-enal (CID 145121920) is [3-(3-methoxypropyl)-4-(4-methylcyclohexyl)phenyl]methanol;2-methylprop-2-enal.
What is the SMILES notation for [3-(3-methoxypropyl)-4-(4-methylcyclohexyl)phenyl]methanol;2-methylprop-2-enal?
The canonical SMILES for [3-(3-methoxypropyl)-4-(4-methylcyclohexyl)phenyl]methanol;2-methylprop-2-enal is C=C(C)C=O.COCCCc1cc(CO)ccc1C1CCC(C)CC1.
What is the InChIKey of [3-(3-methoxypropyl)-4-(4-methylcyclohexyl)phenyl]methanol;2-methylprop-2-enal?
The InChIKey is JKAUSOHTKCUVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2.C4H6O/c1-14-5-8-16(9-6-14)18-10-7-15(13-19)12-17(18)4-3-11-20-2;1-4(2)3-5/h7,10,12,14,16,19H,3-6,8-9,11,13H2,1-2H3;3H,1H2,2H3.
What are the key properties of [3-(3-methoxypropyl)-4-(4-methylcyclohexyl)phenyl]methanol;2-methylprop-2-enal?
[3-(3-methoxypropyl)-4-(4-methylcyclohexyl)phenyl]methanol;2-methylprop-2-enal has a molecular weight of 346.51 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxypropyl)-4-(4-methylcyclohexyl)phenyl]methanol;2-methylprop-2-enal is sourced from PubChem (CID 145121920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).