[3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone

C29H45NO4 — CID 118404094

IUPAC[3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone
SMILESC=C(C)C1CCC(C(=O)N2CCOCC2)CC1c1c(O)cc(C(C)(C)CCCCCC)cc1O
InChIInChI=1S/C29H45NO4/c1-6-7-8-9-12-29(4,5)22-18-25(31)27(26(32)19-22)24-17-21(10-11-23(24)20(2)3)28(33)30-13-15-34-16-14-30/h18-19,21,23-24,31-32H,2,6-17H2,1,3-5H3
InChIKeyYIYZTVOQKUSWMR-UHFFFAOYSA-N
MW471.68 g/mol
LogP6.28
Rot. Bonds9

About [3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone

[3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone (PubChem CID 118404094) has the molecular formula C29H45NO4 and a molecular weight of 471.68 g/mol. Its IUPAC name is [3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone
PubChem CID118404094
Molecular FormulaC29H45NO4
Molecular Weight471.68 g/mol
Exact Mass471.33
IUPAC Name[3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone
SMILESC=C(C)C1CCC(C(=O)N2CCOCC2)CC1c1c(O)cc(C(C)(C)CCCCCC)cc1O
InChIInChI=1S/C29H45NO4/c1-6-7-8-9-12-29(4,5)22-18-25(31)27(26(32)19-22)24-17-21(10-11-23(24)20(2)3)28(33)30-13-15-34-16-14-30/h18-19,21,23-24,31-32H,2,6-17H2,1,3-5H3
InChIKeyYIYZTVOQKUSWMR-UHFFFAOYSA-N
XLogP6.28
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.68
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone
CID 90128568
(1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexane-1-carboxamide
CID 90128567
2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 123506796
5-(2-methyloctan-2-yl)-2-(3-morpholin-4-ylcyclohexyl)benzene-1,3-diol;prop-1-ene
CID 144611258
5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 118642871
2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 21087760
(4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane
CID 142270105
3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one
CID 123327049
2-[(1R,2S)-5-(hydroxymethyl)-2-propan-2-ylcyclohexyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 71046279
3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
CID 53237275
[(3S)-3-[4-(7-bromo-2-methylheptan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 144611255
9-hydroxy-7-(2-methylheptan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one
CID 12000974

Frequently Asked Questions

What is the IUPAC name of [3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone (CID 118404094) is [3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone is C=C(C)C1CCC(C(=O)N2CCOCC2)CC1c1c(O)cc(C(C)(C)CCCCCC)cc1O.
What is the InChIKey of [3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone?
The InChIKey is YIYZTVOQKUSWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO4/c1-6-7-8-9-12-29(4,5)22-18-25(31)27(26(32)19-22)24-17-21(10-11-23(24)20(2)3)28(33)30-13-15-34-16-14-30/h18-19,21,23-24,31-32H,2,6-17H2,1,3-5H3.
What are the key properties of [3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone?
[3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone has a molecular weight of 471.68 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 118404094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).