1-O-(4-methylpentyl) 4-O-(2-methylphenyl) (E)-but-2-enedioate

C17H22O4 — CID 91698701

IUPAC1-O-(4-methylpentyl) 4-O-(2-methylphenyl) (E)-but-2-enedioate
SMILESCc1ccccc1OC(=O)/C=C/C(=O)OCCCC(C)C
InChIInChI=1S/C17H22O4/c1-13(2)7-6-12-20-16(18)10-11-17(19)21-15-9-5-4-8-14(15)3/h4-5,8-11,13H,6-7,12H2,1-3H3/b11-10+
InChIKeyYHXDUQGBCBSNSP-ZHACJKMWSA-N
MW290.36 g/mol
LogP3.44
Rot. Bonds7

About 1-O-(4-methylpentyl) 4-O-(2-methylphenyl) (E)-but-2-enedioate

1-O-(4-methylpentyl) 4-O-(2-methylphenyl) (E)-but-2-enedioate (PubChem CID 91698701) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-O-(4-methylpentyl) 4-O-(2-methylphenyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(4-methylpentyl) 4-O-(2-methylphenyl) (E)-but-2-enedioate
PubChem CID91698701
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name1-O-(4-methylpentyl) 4-O-(2-methylphenyl) (E)-but-2-enedioate
SMILESCc1ccccc1OC(=O)/C=C/C(=O)OCCCC(C)C
InChIInChI=1S/C17H22O4/c1-13(2)7-6-12-20-16(18)10-11-17(19)21-15-9-5-4-8-14(15)3/h4-5,8-11,13H,6-7,12H2,1-3H3/b11-10+
InChIKeyYHXDUQGBCBSNSP-ZHACJKMWSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725252
(2-methylphenyl) 4-methylpentanoate
CID 78776879
1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate
CID 91715113
4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate
CID 91715112
4-methylpentyl 2-methylbenzoate
CID 576918
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91728091
6-methylheptyl 2-(2-methylphenoxy)acetate
CID 169099759
14-methylpentadecyl 3-phenylprop-2-enoate
CID 141090504
4-O-(2-propan-2-yloxyphenyl) 1-O-propyl (E)-but-2-enedioate
CID 91716983
6-methylheptyl 5-phenylpenta-2,4-dienoate
CID 175772411
(2-methylphenyl) 3-methoxyprop-2-enoate
CID 57171911

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methylpentyl) 4-O-(2-methylphenyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-(4-methylpentyl) 4-O-(2-methylphenyl) (E)-but-2-enedioate (CID 91698701) is 1-O-(4-methylpentyl) 4-O-(2-methylphenyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(4-methylpentyl) 4-O-(2-methylphenyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-(4-methylpentyl) 4-O-(2-methylphenyl) (E)-but-2-enedioate is Cc1ccccc1OC(=O)/C=C/C(=O)OCCCC(C)C.
What is the InChIKey of 1-O-(4-methylpentyl) 4-O-(2-methylphenyl) (E)-but-2-enedioate?
The InChIKey is YHXDUQGBCBSNSP-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H22O4/c1-13(2)7-6-12-20-16(18)10-11-17(19)21-15-9-5-4-8-14(15)3/h4-5,8-11,13H,6-7,12H2,1-3H3/b11-10+.
What are the key properties of 1-O-(4-methylpentyl) 4-O-(2-methylphenyl) (E)-but-2-enedioate?
1-O-(4-methylpentyl) 4-O-(2-methylphenyl) (E)-but-2-enedioate has a molecular weight of 290.36 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylpentyl) 4-O-(2-methylphenyl) (E)-but-2-enedioate is sourced from PubChem (CID 91698701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).