2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-hydroxycyclohexane-1-carbaldehyde

C18H24O4 — CID 139791381

IUPAC2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-hydroxycyclohexane-1-carbaldehyde
SMILESCOc1ccc(C2CCCCC2(O)C=O)cc1OCC1CC1
InChIInChI=1S/C18H24O4/c1-21-16-8-7-14(10-17(16)22-11-13-5-6-13)15-4-2-3-9-18(15,20)12-19/h7-8,10,12-13,15,20H,2-6,9,11H2,1H3
InChIKeyIXZWDJBKFXTCOM-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.07
Rot. Bonds6

About 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-hydroxycyclohexane-1-carbaldehyde

2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-hydroxycyclohexane-1-carbaldehyde (PubChem CID 139791381) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-hydroxycyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-hydroxycyclohexane-1-carbaldehyde
PubChem CID139791381
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-hydroxycyclohexane-1-carbaldehyde
SMILESCOc1ccc(C2CCCCC2(O)C=O)cc1OCC1CC1
InChIInChI=1S/C18H24O4/c1-21-16-8-7-14(10-17(16)22-11-13-5-6-13)15-4-2-3-9-18(15,20)12-19/h7-8,10,12-13,15,20H,2-6,9,11H2,1H3
InChIKeyIXZWDJBKFXTCOM-UHFFFAOYSA-N
XLogP3.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclopropylmethyl 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclopropane-1-carboxylate
CID 147114747
5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid
CID 117470579
2-[4-(cyclopropylmethoxy)-3-methoxyphenyl]pyrrolidine
CID 117371452
1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxypropan-1-one
CID 22246413
methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate
CID 22246431
1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 173184984
methyl (3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 10021619
(2R)-2-amino-2-cyclohexyl-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone
CID 10003593
2-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-methoxycyclohexane-1-carboxylic acid
CID 19038585
(2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propan-1-one
CID 11740269
4-(chloromethyl)-2-(cyclopropylmethoxy)-1-methoxybenzene
CID 22456846
methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-(methyliminomethyl)cyclohexane-1-carboxylate
CID 142221394

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-hydroxycyclohexane-1-carbaldehyde?
The IUPAC name of 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-hydroxycyclohexane-1-carbaldehyde (CID 139791381) is 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-hydroxycyclohexane-1-carbaldehyde.
What is the SMILES notation for 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-hydroxycyclohexane-1-carbaldehyde?
The canonical SMILES for 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-hydroxycyclohexane-1-carbaldehyde is COc1ccc(C2CCCCC2(O)C=O)cc1OCC1CC1.
What is the InChIKey of 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-hydroxycyclohexane-1-carbaldehyde?
The InChIKey is IXZWDJBKFXTCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-21-16-8-7-14(10-17(16)22-11-13-5-6-13)15-4-2-3-9-18(15,20)12-19/h7-8,10,12-13,15,20H,2-6,9,11H2,1H3.
What are the key properties of 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-hydroxycyclohexane-1-carbaldehyde?
2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-hydroxycyclohexane-1-carbaldehyde has a molecular weight of 304.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-hydroxycyclohexane-1-carbaldehyde is sourced from PubChem (CID 139791381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).