6-[4-[3-(2-adamantylmethoxy)-3-oxoprop-1-en-2-yl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate

C31H42O6 — CID 67984410

IUPAC6-[4-[3-(2-adamantylmethoxy)-3-oxoprop-1-en-2-yl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=C)C(=O)OCC2C3CC4CC(C3)CC2C4)cc1OC
InChIInChI=1S/C31H42O6/c1-20(2)30(32)36-12-8-6-5-7-11-35-28-10-9-24(18-29(28)34-4)21(3)31(33)37-19-27-25-14-22-13-23(16-25)17-26(27)15-22/h9-10,18,22-23,25-27H,1,3,5-8,11-17,19H2,2,4H3
InChIKeyQKKNTXKQBSFWAR-UHFFFAOYSA-N
MW510.67 g/mol
LogP6.38
Rot. Bonds14

About 6-[4-[3-(2-adamantylmethoxy)-3-oxoprop-1-en-2-yl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate

6-[4-[3-(2-adamantylmethoxy)-3-oxoprop-1-en-2-yl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 67984410) has the molecular formula C31H42O6 and a molecular weight of 510.67 g/mol. Its IUPAC name is 6-[4-[3-(2-adamantylmethoxy)-3-oxoprop-1-en-2-yl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[4-[3-(2-adamantylmethoxy)-3-oxoprop-1-en-2-yl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
PubChem CID67984410
Molecular FormulaC31H42O6
Molecular Weight510.67 g/mol
Exact Mass510.30
IUPAC Name6-[4-[3-(2-adamantylmethoxy)-3-oxoprop-1-en-2-yl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=C)C(=O)OCC2C3CC4CC(C3)CC2C4)cc1OC
InChIInChI=1S/C31H42O6/c1-20(2)30(32)36-12-8-6-5-7-11-35-28-10-9-24(18-29(28)34-4)21(3)31(33)37-19-27-25-14-22-13-23(16-25)17-26(27)15-22/h9-10,18,22-23,25-27H,1,3,5-8,11-17,19H2,2,4H3
InChIKeyQKKNTXKQBSFWAR-UHFFFAOYSA-N
XLogP6.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[4-[3-(2-adamantylmethoxy)-3-oxoprop-1-en-2-yl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate with MolForge

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Related Compounds

6-(2-methoxyphenoxy)hexyl 2-methylprop-2-enoate
CID 90308739
6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 69129946
[4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 90268547
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 18690292
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate
CID 102272410
6-[4-[3-[3-[4-[3-[(4-ethylcyclohexyl)methoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]propoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 123343081
11-[4-[(Z)-1-amino-2-(2,3-dihydro-1-benzofuran-6-yl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
CID 89420091
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
6-[4-[(Z)-2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 89420089
8-[4-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenoxy]octyl 2-methylprop-2-enoate
CID 69129585
11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate
CID 90271439
7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate
CID 69118218

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(2-adamantylmethoxy)-3-oxoprop-1-en-2-yl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[4-[3-(2-adamantylmethoxy)-3-oxoprop-1-en-2-yl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate (CID 67984410) is 6-[4-[3-(2-adamantylmethoxy)-3-oxoprop-1-en-2-yl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[4-[3-(2-adamantylmethoxy)-3-oxoprop-1-en-2-yl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[4-[3-(2-adamantylmethoxy)-3-oxoprop-1-en-2-yl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc(C(=C)C(=O)OCC2C3CC4CC(C3)CC2C4)cc1OC.
What is the InChIKey of 6-[4-[3-(2-adamantylmethoxy)-3-oxoprop-1-en-2-yl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate?
The InChIKey is QKKNTXKQBSFWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O6/c1-20(2)30(32)36-12-8-6-5-7-11-35-28-10-9-24(18-29(28)34-4)21(3)31(33)37-19-27-25-14-22-13-23(16-25)17-26(27)15-22/h9-10,18,22-23,25-27H,1,3,5-8,11-17,19H2,2,4H3.
What are the key properties of 6-[4-[3-(2-adamantylmethoxy)-3-oxoprop-1-en-2-yl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate?
6-[4-[3-(2-adamantylmethoxy)-3-oxoprop-1-en-2-yl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 510.67 g/mol, XLogP of 6.38, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(2-adamantylmethoxy)-3-oxoprop-1-en-2-yl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 67984410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).