[2-butyl-8-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate

C27H40O6 — CID 67981387

IUPAC[2-butyl-8-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCCC)CCCCCCOc1ccc(C=CC(=O)OC)cc1OC
InChIInChI=1S/C27H40O6/c1-6-7-12-23(20-33-27(29)21(2)3)13-10-8-9-11-18-32-24-16-14-22(19-25(24)30-4)15-17-26(28)31-5/h14-17,19,23H,2,6-13,18,20H2,1,3-5H3
InChIKeyDWOUVRPBXYCREI-UHFFFAOYSA-N
MW460.61 g/mol
LogP6.14
Rot. Bonds17

About [2-butyl-8-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate

[2-butyl-8-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate (PubChem CID 67981387) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is [2-butyl-8-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-butyl-8-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate
PubChem CID67981387
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name[2-butyl-8-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCCC)CCCCCCOc1ccc(C=CC(=O)OC)cc1OC
InChIInChI=1S/C27H40O6/c1-6-7-12-23(20-33-27(29)21(2)3)13-10-8-9-11-18-32-24-16-14-22(19-25(24)30-4)15-17-26(28)31-5/h14-17,19,23H,2,6-13,18,20H2,1,3-5H3
InChIKeyDWOUVRPBXYCREI-UHFFFAOYSA-N
XLogP6.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 56.14
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 [2-butyl-8-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[2-ethyl-8-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate
CID 67981142
3-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate
CID 67981815
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate
CID 69118218
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 18690292
[3-ethyl-2-[6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl]decyl] 2-methylprop-2-enoate
CID 67981518
methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate
CID 168878232
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
methyl (E)-3-[4-[2-[bis[2-[2-(2-decoxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoate
CID 177487724
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970

Frequently Asked Questions

What is the IUPAC name of [2-butyl-8-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate?
The IUPAC name of [2-butyl-8-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate (CID 67981387) is [2-butyl-8-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-butyl-8-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-butyl-8-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CCCC)CCCCCCOc1ccc(C=CC(=O)OC)cc1OC.
What is the InChIKey of [2-butyl-8-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate?
The InChIKey is DWOUVRPBXYCREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O6/c1-6-7-12-23(20-33-27(29)21(2)3)13-10-8-9-11-18-32-24-16-14-22(19-25(24)30-4)15-17-26(28)31-5/h14-17,19,23H,2,6-13,18,20H2,1,3-5H3.
What are the key properties of [2-butyl-8-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate?
[2-butyl-8-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate has a molecular weight of 460.61 g/mol, XLogP of 6.14, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-8-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate is sourced from PubChem (CID 67981387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).