(Z)-4-[(2-hexylphenyl)methoxy]-4-oxobut-2-enoic acid

C17H22O4 — CID 70425448

IUPAC(Z)-4-[(2-hexylphenyl)methoxy]-4-oxobut-2-enoic acid
SMILESCCCCCCc1ccccc1COC(=O)/C=C\C(=O)O
InChIInChI=1S/C17H22O4/c1-2-3-4-5-8-14-9-6-7-10-15(14)13-21-17(20)12-11-16(18)19/h6-7,9-12H,2-5,8,13H2,1H3,(H,18,19)/b12-11-
InChIKeySDGCVDANSHCKAD-QXMHVHEDSA-N
MW290.36 g/mol
LogP3.49
Rot. Bonds9

About (Z)-4-[(2-hexylphenyl)methoxy]-4-oxobut-2-enoic acid

(Z)-4-[(2-hexylphenyl)methoxy]-4-oxobut-2-enoic acid (PubChem CID 70425448) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (Z)-4-[(2-hexylphenyl)methoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2-hexylphenyl)methoxy]-4-oxobut-2-enoic acid
PubChem CID70425448
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(Z)-4-[(2-hexylphenyl)methoxy]-4-oxobut-2-enoic acid
SMILESCCCCCCc1ccccc1COC(=O)/C=C\C(=O)O
InChIInChI=1S/C17H22O4/c1-2-3-4-5-8-14-9-6-7-10-15(14)13-21-17(20)12-11-16(18)19/h6-7,9-12H,2-5,8,13H2,1H3,(H,18,19)/b12-11-
InChIKeySDGCVDANSHCKAD-QXMHVHEDSA-N
XLogP3.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate
CID 66626285
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
CID 5369272
2-(2-nonylphenyl)ethyl prop-2-enoate
CID 67822598
carboxy hydrogen carbonate;1,2-dioctylbenzene
CID 157253642
1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710158
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(2-hexylphenyl)methoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(2-hexylphenyl)methoxy]-4-oxobut-2-enoic acid (CID 70425448) is (Z)-4-[(2-hexylphenyl)methoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(2-hexylphenyl)methoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(2-hexylphenyl)methoxy]-4-oxobut-2-enoic acid is CCCCCCc1ccccc1COC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[(2-hexylphenyl)methoxy]-4-oxobut-2-enoic acid?
The InChIKey is SDGCVDANSHCKAD-QXMHVHEDSA-N. The full InChI is InChI=1S/C17H22O4/c1-2-3-4-5-8-14-9-6-7-10-15(14)13-21-17(20)12-11-16(18)19/h6-7,9-12H,2-5,8,13H2,1H3,(H,18,19)/b12-11-.
What are the key properties of (Z)-4-[(2-hexylphenyl)methoxy]-4-oxobut-2-enoic acid?
(Z)-4-[(2-hexylphenyl)methoxy]-4-oxobut-2-enoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2-hexylphenyl)methoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 70425448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).