(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C19H24O4 — CID 5477248

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C2
InChIInChI=1S/C19H24O4/c1-18(2)13-8-9-19(18,3)16(11-13)23-17(22)7-5-12-4-6-14(20)15(21)10-12/h4-7,10,13,16,20-21H,8-9,11H2,1-3H3/b7-5+
InChIKeyNOYGOWYVUFENNY-FNORWQNLSA-N
MW316.40 g/mol
LogP3.87
Rot. Bonds3

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 5477248) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID5477248
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C2
InChIInChI=1S/C19H24O4/c1-18(2)13-8-9-19(18,3)16(11-13)23-17(22)7-5-12-4-6-14(20)15(21)10-12/h4-7,10,13,16,20-21H,8-9,11H2,1-3H3/b7-5+
InChIKeyNOYGOWYVUFENNY-FNORWQNLSA-N
XLogP3.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Caffeic Acid Phenethyl Ester
CID 5281787
Bornyl ferulate
CID 5315483
Octadecyl caffeate
CID 5320237
Octyl caffeate
CID 10108392
Bornyl (3,4,5-trihydroxy)-cinnamate
CID 24882417
Decyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 11638345
Caffeic acid undecyl ester
CID 25022448
Betulin-3-Caffeate
CID 10153267
Heptyl-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742
n-Nonyl caffeate
CID 15086371
Hexadecyl caffeate
CID 21580275
Octan-2-yl-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 24745677

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 5477248) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CC1(C)C2CCC1(C)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is NOYGOWYVUFENNY-FNORWQNLSA-N. The full InChI is InChI=1S/C19H24O4/c1-18(2)13-8-9-19(18,3)16(11-13)23-17(22)7-5-12-4-6-14(20)15(21)10-12/h4-7,10,13,16,20-21H,8-9,11H2,1-3H3/b7-5+.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 316.40 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 5477248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).