(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate

C22H26O4 — CID 3013334

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C=CC=Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C22H26O4/c1-21(2)16-10-11-22(21,3)19(13-16)26-20(23)7-5-4-6-15-8-9-17-18(12-15)25-14-24-17/h4-9,12,16,19H,10-11,13-14H2,1-3H3
InChIKeyPRQIQLZCTBYMPT-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.74
Rot. Bonds4

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate (PubChem CID 3013334) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
PubChem CID3013334
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C=CC=Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C22H26O4/c1-21(2)16-10-11-22(21,3)19(13-16)26-20(23)7-5-4-6-15-8-9-17-18(12-15)25-14-24-17/h4-9,12,16,19H,10-11,13-14H2,1-3H3
InChIKeyPRQIQLZCTBYMPT-UHFFFAOYSA-N
XLogP4.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 10040464
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
CID 71404419
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 85366960
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 163192894
(Z)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]but-2-enoic acid
CID 94860445
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
(2-chloro-2-methylpropyl) (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
CID 118579967
1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one
CID 175364449
(E)-1-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]-3-phenylprop-2-en-1-one;7-(hydroxymethyl)-5-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one;7-(hydroxymethyl)-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one;5-methoxy-2-(4-methoxyphenyl)-7-methyl-2,3-dihydrochromen-4-one;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-phenylprop-2-enoate
CID 159758982
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 904858

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate (CID 3013334) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate is CC1(C)C2CCC1(C)C(OC(=O)C=CC=Cc1ccc3c(c1)OCO3)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The InChIKey is PRQIQLZCTBYMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-21(2)16-10-11-22(21,3)19(13-16)26-20(23)7-5-4-6-15-8-9-17-18(12-15)25-14-24-17/h4-9,12,16,19H,10-11,13-14H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate has a molecular weight of 354.45 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 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) 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate is sourced from PubChem (CID 3013334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).