4-O-[2-[4-[2-[4-(5-ethylheptan-2-yloxy)phenyl]propan-2-yl]phenoxy]propyl] 1-O-methyl (E)-but-2-enedioate

C32H44O6 — CID 138566498

IUPAC4-O-[2-[4-[2-[4-(5-ethylheptan-2-yloxy)phenyl]propan-2-yl]phenoxy]propyl] 1-O-methyl (E)-but-2-enedioate
SMILESCCC(CC)CCC(C)Oc1ccc(C(C)(C)c2ccc(OC(C)COC(=O)/C=C/C(=O)OC)cc2)cc1
InChIInChI=1S/C32H44O6/c1-8-25(9-2)11-10-23(3)37-28-16-12-26(13-17-28)32(5,6)27-14-18-29(19-15-27)38-24(4)22-36-31(34)21-20-30(33)35-7/h12-21,23-25H,8-11,22H2,1-7H3/b21-20+
InChIKeyVAUHMDWVMLNMOB-QZQOTICOSA-N
MW524.70 g/mol
LogP7.04
Rot. Bonds15

About 4-O-[2-[4-[2-[4-(5-ethylheptan-2-yloxy)phenyl]propan-2-yl]phenoxy]propyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-[4-[2-[4-(5-ethylheptan-2-yloxy)phenyl]propan-2-yl]phenoxy]propyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 138566498) has the molecular formula C32H44O6 and a molecular weight of 524.70 g/mol. Its IUPAC name is 4-O-[2-[4-[2-[4-(5-ethylheptan-2-yloxy)phenyl]propan-2-yl]phenoxy]propyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[4-[2-[4-(5-ethylheptan-2-yloxy)phenyl]propan-2-yl]phenoxy]propyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID138566498
Molecular FormulaC32H44O6
Molecular Weight524.70 g/mol
Exact Mass524.31
IUPAC Name4-O-[2-[4-[2-[4-(5-ethylheptan-2-yloxy)phenyl]propan-2-yl]phenoxy]propyl] 1-O-methyl (E)-but-2-enedioate
SMILESCCC(CC)CCC(C)Oc1ccc(C(C)(C)c2ccc(OC(C)COC(=O)/C=C/C(=O)OC)cc2)cc1
InChIInChI=1S/C32H44O6/c1-8-25(9-2)11-10-23(3)37-28-16-12-26(13-17-28)32(5,6)27-14-18-29(19-15-27)38-24(4)22-36-31(34)21-20-30(33)35-7/h12-21,23-25H,8-11,22H2,1-7H3/b21-20+
InChIKeyVAUHMDWVMLNMOB-QZQOTICOSA-N
XLogP7.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-methylpropyl) 4-O-[4-(2-phenylpropan-2-yl)phenyl] (E)-but-2-enedioate
CID 91732291
[4-[2-(4-pentan-3-yloxyphenyl)propan-2-yl]phenyl] 2-ethylbutanoate
CID 130222536
2-[4-[1,1-bis[4-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phenyl]ethyl]phenoxy]propyl 2-methylprop-2-enoate
CID 101166414
4-pentan-2-yloxybenzohydrazide
CID 57267352
bis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate
CID 142671274
4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate
CID 23528175
1-butan-2-yloxy-4-[2-(4-butoxyphenyl)propan-2-yl]benzene
CID 70880864
4-[4-(2-methylbutan-2-yl)phenoxy]pentanoic acid
CID 62214691
2-(4-formylphenoxy)propyl N-tert-butylcarbamate
CID 140519013
2-[4-[2-[4-(1-carboxyethoxy)phenyl]propan-2-yl]phenoxy]propanoic acid
CID 110193293
4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate
CID 126492262
1-[4-[2-[4-[1-[(Z)-2-hydroxybut-2-enoyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl (Z)-2-hydroxybut-2-enoate
CID 141012098

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[4-[2-[4-(5-ethylheptan-2-yloxy)phenyl]propan-2-yl]phenoxy]propyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-[4-[2-[4-(5-ethylheptan-2-yloxy)phenyl]propan-2-yl]phenoxy]propyl] 1-O-methyl (E)-but-2-enedioate (CID 138566498) is 4-O-[2-[4-[2-[4-(5-ethylheptan-2-yloxy)phenyl]propan-2-yl]phenoxy]propyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-[4-[2-[4-(5-ethylheptan-2-yloxy)phenyl]propan-2-yl]phenoxy]propyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-[4-[2-[4-(5-ethylheptan-2-yloxy)phenyl]propan-2-yl]phenoxy]propyl] 1-O-methyl (E)-but-2-enedioate is CCC(CC)CCC(C)Oc1ccc(C(C)(C)c2ccc(OC(C)COC(=O)/C=C/C(=O)OC)cc2)cc1.
What is the InChIKey of 4-O-[2-[4-[2-[4-(5-ethylheptan-2-yloxy)phenyl]propan-2-yl]phenoxy]propyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is VAUHMDWVMLNMOB-QZQOTICOSA-N. The full InChI is InChI=1S/C32H44O6/c1-8-25(9-2)11-10-23(3)37-28-16-12-26(13-17-28)32(5,6)27-14-18-29(19-15-27)38-24(4)22-36-31(34)21-20-30(33)35-7/h12-21,23-25H,8-11,22H2,1-7H3/b21-20+.
What are the key properties of 4-O-[2-[4-[2-[4-(5-ethylheptan-2-yloxy)phenyl]propan-2-yl]phenoxy]propyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-[4-[2-[4-(5-ethylheptan-2-yloxy)phenyl]propan-2-yl]phenoxy]propyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 524.70 g/mol, XLogP of 7.04, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[4-[2-[4-(5-ethylheptan-2-yloxy)phenyl]propan-2-yl]phenoxy]propyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 138566498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).