(E)-2-methyl-3-(2-tetradecoxyphenyl)prop-2-enoic acid

C24H38O3 — CID 12636969

IUPAC(E)-2-methyl-3-(2-tetradecoxyphenyl)prop-2-enoic acid
SMILESCCCCCCCCCCCCCCOc1ccccc1/C=C(\C)C(=O)O
InChIInChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-27-23-18-15-14-17-22(23)20-21(2)24(25)26/h14-15,17-18,20H,3-13,16,19H2,1-2H3,(H,25,26)/b21-20+
InChIKeyCAXDMCLCEKSUKC-QZQOTICOSA-N
MW374.57 g/mol
LogP7.25
Rot. Bonds16

About (E)-2-methyl-3-(2-tetradecoxyphenyl)prop-2-enoic acid

(E)-2-methyl-3-(2-tetradecoxyphenyl)prop-2-enoic acid (PubChem CID 12636969) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is (E)-2-methyl-3-(2-tetradecoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-(2-tetradecoxyphenyl)prop-2-enoic acid
PubChem CID12636969
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name(E)-2-methyl-3-(2-tetradecoxyphenyl)prop-2-enoic acid
SMILESCCCCCCCCCCCCCCOc1ccccc1/C=C(\C)C(=O)O
InChIInChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-27-23-18-15-14-17-22(23)20-21(2)24(25)26/h14-15,17-18,20H,3-13,16,19H2,1-2H3,(H,25,26)/b21-20+
InChIKeyCAXDMCLCEKSUKC-QZQOTICOSA-N
XLogP7.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
(Z)-2-(2-methoxyphenyl)-3-(2-pentoxyphenyl)prop-2-enoic acid
CID 83954614
(E)-2-methyl-3-(3-tetradecoxyphenyl)prop-2-enoic acid
CID 12636970
1-ethenyl-2-heptadecoxybenzene
CID 139672731
(NZ)-N-[(2-heptoxyphenyl)methylidene]hydroxylamine
CID 112720770
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
CID 69051271
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
(E)-3-(2-ethylphenyl)-2-methylprop-2-enoic acid
CID 19101070
2-octadecoxycyclohepta-2,4,6-trien-1-one
CID 102106864
N-[(2-pentoxyphenyl)methylideneamino]benzamide
CID 5219776

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(2-tetradecoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-(2-tetradecoxyphenyl)prop-2-enoic acid (CID 12636969) is (E)-2-methyl-3-(2-tetradecoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-(2-tetradecoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-(2-tetradecoxyphenyl)prop-2-enoic acid is CCCCCCCCCCCCCCOc1ccccc1/C=C(\C)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-(2-tetradecoxyphenyl)prop-2-enoic acid?
The InChIKey is CAXDMCLCEKSUKC-QZQOTICOSA-N. The full InChI is InChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-27-23-18-15-14-17-22(23)20-21(2)24(25)26/h14-15,17-18,20H,3-13,16,19H2,1-2H3,(H,25,26)/b21-20+.
What are the key properties of (E)-2-methyl-3-(2-tetradecoxyphenyl)prop-2-enoic acid?
(E)-2-methyl-3-(2-tetradecoxyphenyl)prop-2-enoic acid has a molecular weight of 374.57 g/mol, XLogP of 7.25, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(2-tetradecoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 12636969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).