2-[(4-butoxyphenyl)methylidene]propanedioic acid

C14H16O5 — CID 21291628

IUPAC2-[(4-butoxyphenyl)methylidene]propanedioic acid
SMILESCCCCOc1ccc(C=C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H16O5/c1-2-3-8-19-11-6-4-10(5-7-11)9-12(13(15)16)14(17)18/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyZLWMKYUFZJYNTK-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.42
Rot. Bonds7

About 2-[(4-butoxyphenyl)methylidene]propanedioic acid

2-[(4-butoxyphenyl)methylidene]propanedioic acid (PubChem CID 21291628) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[(4-butoxyphenyl)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[(4-butoxyphenyl)methylidene]propanedioic acid
PubChem CID21291628
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name2-[(4-butoxyphenyl)methylidene]propanedioic acid
SMILESCCCCOc1ccc(C=C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H16O5/c1-2-3-8-19-11-6-4-10(5-7-11)9-12(13(15)16)14(17)18/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyZLWMKYUFZJYNTK-UHFFFAOYSA-N
XLogP2.42
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid
CID 139651291
2-(bromomethyl)-3-(4-propoxyphenyl)prop-2-enoic acid
CID 54436128
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
1,4-bis[2,2-bis(4-butoxyphenyl)ethenyl]benzene
CID 102046823
1-(2-methylprop-1-enyl)-4-tetradecoxybenzene
CID 150699958
(Z)-3-(4-butoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid
CID 83951937
2-(4-aminophenyl)-3-(4-hexoxyphenyl)prop-2-enoic acid
CID 54230127
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
2-(acetylsulfanylmethyl)-3-(4-propoxyphenyl)prop-2-enoic acid
CID 54411996
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
CID 70439093

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxyphenyl)methylidene]propanedioic acid?
The IUPAC name of 2-[(4-butoxyphenyl)methylidene]propanedioic acid (CID 21291628) is 2-[(4-butoxyphenyl)methylidene]propanedioic acid.
What is the SMILES notation for 2-[(4-butoxyphenyl)methylidene]propanedioic acid?
The canonical SMILES for 2-[(4-butoxyphenyl)methylidene]propanedioic acid is CCCCOc1ccc(C=C(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-butoxyphenyl)methylidene]propanedioic acid?
The InChIKey is ZLWMKYUFZJYNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-2-3-8-19-11-6-4-10(5-7-11)9-12(13(15)16)14(17)18/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-butoxyphenyl)methylidene]propanedioic acid?
2-[(4-butoxyphenyl)methylidene]propanedioic acid has a molecular weight of 264.28 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxyphenyl)methylidene]propanedioic acid is sourced from PubChem (CID 21291628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).