4-O-methyl 1-O-[4-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]butyl] 2-methylidenebutanedioate

C31H34O9 — CID 154625004

IUPAC4-O-methyl 1-O-[4-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]butyl] 2-methylidenebutanedioate
SMILESC=C(C)C(=O)OCCOc1ccc(C(=O)/C=C/c2ccc(OCCCCOC(=O)C(=C)CC(=O)OC)cc2)cc1
InChIInChI=1S/C31H34O9/c1-22(2)30(34)40-20-19-38-27-14-10-25(11-15-27)28(32)16-9-24-7-12-26(13-8-24)37-17-5-6-18-39-31(35)23(3)21-29(33)36-4/h7-16H,1,3,5-6,17-21H2,2,4H3/b16-9+
InChIKeyDNANTYHBMIJRDZ-CXUHLZMHSA-N
MW550.60 g/mol
LogP4.90
Rot. Bonds17

About 4-O-methyl 1-O-[4-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]butyl] 2-methylidenebutanedioate

4-O-methyl 1-O-[4-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]butyl] 2-methylidenebutanedioate (PubChem CID 154625004) has the molecular formula C31H34O9 and a molecular weight of 550.60 g/mol. Its IUPAC name is 4-O-methyl 1-O-[4-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]butyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-methyl 1-O-[4-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]butyl] 2-methylidenebutanedioate
PubChem CID154625004
Molecular FormulaC31H34O9
Molecular Weight550.60 g/mol
Exact Mass550.22
IUPAC Name4-O-methyl 1-O-[4-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]butyl] 2-methylidenebutanedioate
SMILESC=C(C)C(=O)OCCOc1ccc(C(=O)/C=C/c2ccc(OCCCCOC(=O)C(=C)CC(=O)OC)cc2)cc1
InChIInChI=1S/C31H34O9/c1-22(2)30(34)40-20-19-38-27-14-10-25(11-15-27)28(32)16-9-24-7-12-26(13-8-24)37-17-5-6-18-39-31(35)23(3)21-29(33)36-4/h7-16H,1,3,5-6,17-21H2,2,4H3/b16-9+
InChIKeyDNANTYHBMIJRDZ-CXUHLZMHSA-N
XLogP4.90
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.60
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-methyl 1-O-[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylidenebutanedioate
CID 154624808
1-O-[3-[4-[(E)-3-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]-3-oxoprop-1-enyl]phenoxy]propyl] 4-O-methyl 2-methylidenebutanedioate
CID 147558435
4-O-cyclohexyl 1-O-[6-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]prop-2-enoyl]phenoxy]hexyl] 2-methylidenebutanedioate
CID 154624735
4-O-cyclohexyl 1-O-[2-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]ethyl] 2-methylidenebutanedioate
CID 154624814
4-O-methyl 1-O-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate
CID 154624850
6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate
CID 157288768
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylprop-2-enoate;yttrium
CID 167370288
6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100959401
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408
6-[4-(3-hexadecoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323709
2-[(E)-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 153307176
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 1-O-[4-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]butyl] 2-methylidenebutanedioate?
The IUPAC name of 4-O-methyl 1-O-[4-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]butyl] 2-methylidenebutanedioate (CID 154625004) is 4-O-methyl 1-O-[4-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]butyl] 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-methyl 1-O-[4-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]butyl] 2-methylidenebutanedioate?
The canonical SMILES for 4-O-methyl 1-O-[4-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]butyl] 2-methylidenebutanedioate is C=C(C)C(=O)OCCOc1ccc(C(=O)/C=C/c2ccc(OCCCCOC(=O)C(=C)CC(=O)OC)cc2)cc1.
What is the InChIKey of 4-O-methyl 1-O-[4-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]butyl] 2-methylidenebutanedioate?
The InChIKey is DNANTYHBMIJRDZ-CXUHLZMHSA-N. The full InChI is InChI=1S/C31H34O9/c1-22(2)30(34)40-20-19-38-27-14-10-25(11-15-27)28(32)16-9-24-7-12-26(13-8-24)37-17-5-6-18-39-31(35)23(3)21-29(33)36-4/h7-16H,1,3,5-6,17-21H2,2,4H3/b16-9+.
What are the key properties of 4-O-methyl 1-O-[4-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]butyl] 2-methylidenebutanedioate?
4-O-methyl 1-O-[4-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]butyl] 2-methylidenebutanedioate has a molecular weight of 550.60 g/mol, XLogP of 4.90, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 1-O-[4-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]butyl] 2-methylidenebutanedioate is sourced from PubChem (CID 154625004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).