2-methyl-3-(2-methylidenebut-3-enoyloxy)-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid

C19H26O4 — CID 174049567

IUPAC2-methyl-3-(2-methylidenebut-3-enoyloxy)-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
SMILESC=CC(=C)C(=O)OC(=C(C)C(=O)O)C1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C19H26O4/c1-7-11(2)17(22)23-15(12(3)16(20)21)14-10-13-8-9-19(14,6)18(13,4)5/h7,13-14H,1-2,8-10H2,3-6H3,(H,20,21)/t13-,14?,19-/m1/s1
InChIKeyYYBPVCCBVNKOKQ-BOOUNLCJSA-N
MW318.41 g/mol
LogP4.09
Rot. Bonds5

About 2-methyl-3-(2-methylidenebut-3-enoyloxy)-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid

2-methyl-3-(2-methylidenebut-3-enoyloxy)-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid (PubChem CID 174049567) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-methyl-3-(2-methylidenebut-3-enoyloxy)-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-methylidenebut-3-enoyloxy)-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
PubChem CID174049567
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name2-methyl-3-(2-methylidenebut-3-enoyloxy)-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
SMILESC=CC(=C)C(=O)OC(=C(C)C(=O)O)C1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C19H26O4/c1-7-11(2)17(22)23-15(12(3)16(20)21)14-10-13-8-9-19(14,6)18(13,4)5/h7,13-14H,1-2,8-10H2,3-6H3,(H,20,21)/t13-,14?,19-/m1/s1
InChIKeyYYBPVCCBVNKOKQ-BOOUNLCJSA-N
XLogP4.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-methyl-3-(2-methylidenebut-3-enoyloxy)-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enoic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 174869515
N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enamide
CID 3824523
2-methylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 174941966
2-methylprop-2-enoic acid;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 66952615
butyl 2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate;2-methylprop-2-enoic acid
CID 174534276
(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl chloride
CID 86307397
1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxamide
CID 53442813
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 904858
4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]penta-2,4-dienoic acid
CID 87060059
ethyl 3-(2-butoxyethyl)-2-methylpentadec-2-enoate;2-methylidenetetradecanoic acid;2-methyl-3-phenyl-3-(2-phenylprop-2-enoyloxy)prop-2-enoic acid;2-methyl-3-prop-2-enoyloxyprop-2-enoic acid;2-methyl-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoyloxy]prop-2-enoic acid
CID 174799096
2-oxo-2-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]acetic acid
CID 174735483
(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 174847929

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylidenebut-3-enoyloxy)-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
The IUPAC name of 2-methyl-3-(2-methylidenebut-3-enoyloxy)-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid (CID 174049567) is 2-methyl-3-(2-methylidenebut-3-enoyloxy)-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-(2-methylidenebut-3-enoyloxy)-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
The canonical SMILES for 2-methyl-3-(2-methylidenebut-3-enoyloxy)-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid is C=CC(=C)C(=O)OC(=C(C)C(=O)O)C1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of 2-methyl-3-(2-methylidenebut-3-enoyloxy)-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
The InChIKey is YYBPVCCBVNKOKQ-BOOUNLCJSA-N. The full InChI is InChI=1S/C19H26O4/c1-7-11(2)17(22)23-15(12(3)16(20)21)14-10-13-8-9-19(14,6)18(13,4)5/h7,13-14H,1-2,8-10H2,3-6H3,(H,20,21)/t13-,14?,19-/m1/s1.
What are the key properties of 2-methyl-3-(2-methylidenebut-3-enoyloxy)-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
2-methyl-3-(2-methylidenebut-3-enoyloxy)-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid has a molecular weight of 318.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylidenebut-3-enoyloxy)-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid is sourced from PubChem (CID 174049567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).