(E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoic acid

C24H26O3 — CID 10021552

IUPAC(E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(/C=C/C(=O)O)cc3)ccc21
InChIInChI=1S/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)22(27)17-8-5-16(6-9-17)7-12-21(25)26/h5-12,15H,13-14H2,1-4H3,(H,25,26)/b12-7+
InChIKeyPKXWKCWUBFDHSQ-KPKJPENVSA-N
MW362.47 g/mol
LogP5.36
Rot. Bonds4

About (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoic acid

(E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoic acid (PubChem CID 10021552) has the molecular formula C24H26O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoic acid
PubChem CID10021552
Molecular FormulaC24H26O3
Molecular Weight362.47 g/mol
Exact Mass362.19
IUPAC Name(E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(/C=C/C(=O)O)cc3)ccc21
InChIInChI=1S/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)22(27)17-8-5-16(6-9-17)7-12-21(25)26/h5-12,15H,13-14H2,1-4H3,(H,25,26)/b12-7+
InChIKeyPKXWKCWUBFDHSQ-KPKJPENVSA-N
XLogP5.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoic acid (CID 10021552) is (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoic acid is CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(/C=C/C(=O)O)cc3)ccc21.
What is the InChIKey of (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoic acid?
The InChIKey is PKXWKCWUBFDHSQ-KPKJPENVSA-N. The full InChI is InChI=1S/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)22(27)17-8-5-16(6-9-17)7-12-21(25)26/h5-12,15H,13-14H2,1-4H3,(H,25,26)/b12-7+.
What are the key properties of (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoic acid has a molecular weight of 362.47 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 10021552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).