(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid

C24H34O4 — CID 153284826

IUPAC(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid
SMILESC#C/C(=C\c1ccc(OCOCCCCCCCCCCCC)cc1)C(=O)O
InChIInChI=1S/C24H34O4/c1-3-5-6-7-8-9-10-11-12-13-18-27-20-28-23-16-14-21(15-17-23)19-22(4-2)24(25)26/h2,14-17,19H,3,5-13,18,20H2,1H3,(H,25,26)/b22-19+
InChIKeyCAELHQFZKGGVSI-ZBJSNUHESA-N
MW386.53 g/mol
LogP6.06
Rot. Bonds16

About (2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid

(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid (PubChem CID 153284826) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is (2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid.

Molecular Properties

Compound Name(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid
PubChem CID153284826
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid
SMILESC#C/C(=C\c1ccc(OCOCCCCCCCCCCCC)cc1)C(=O)O
InChIInChI=1S/C24H34O4/c1-3-5-6-7-8-9-10-11-12-13-18-27-20-28-23-16-14-21(15-17-23)19-22(4-2)24(25)26/h2,14-17,19H,3,5-13,18,20H2,1H3,(H,25,26)/b22-19+
InChIKeyCAELHQFZKGGVSI-ZBJSNUHESA-N
XLogP6.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(dodecoxymethoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid;(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid
CID 158802769
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
sodium;1-(chloromethoxy)octane;bis((E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid);(E)-2-cyano-3-[4-(octoxymethoxy)phenyl]prop-2-enoic acid;hydron;hydroxide
CID 158249081
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid
CID 139651291
1-[(E)-hex-1-enyl]-4-(hexoxymethoxy)benzene
CID 173339964
2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
hexatriacontoxymethoxybenzene
CID 21131247
nonoxymethoxybenzene
CID 151123684
1-(4-pentoxyphenyl)prop-2-yn-1-one
CID 58581276
1-(2-methylprop-1-enyl)-4-tetradecoxybenzene
CID 150699958

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid?
The IUPAC name of (2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid (CID 153284826) is (2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid.
What is the SMILES notation for (2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid?
The canonical SMILES for (2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid is C#C/C(=C\c1ccc(OCOCCCCCCCCCCCC)cc1)C(=O)O.
What is the InChIKey of (2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid?
The InChIKey is CAELHQFZKGGVSI-ZBJSNUHESA-N. The full InChI is InChI=1S/C24H34O4/c1-3-5-6-7-8-9-10-11-12-13-18-27-20-28-23-16-14-21(15-17-23)19-22(4-2)24(25)26/h2,14-17,19H,3,5-13,18,20H2,1H3,(H,25,26)/b22-19+.
What are the key properties of (2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid?
(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid has a molecular weight of 386.53 g/mol, XLogP of 6.06, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid is sourced from PubChem (CID 153284826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).