butyl 2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate;2-methylprop-2-enoic acid

C21H34O4 — CID 174534276

IUPACbutyl 2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C(=O)OCCCC)C1C[C@H]2CC[C@@]1(C)C2(C)C.C=C(C)C(=O)O
InChIInChI=1S/C17H28O2.C4H6O2/c1-6-7-10-19-15(18)12(2)14-11-13-8-9-17(14,5)16(13,3)4;1-3(2)4(5)6/h13-14H,2,6-11H2,1,3-5H3;1H2,2H3,(H,5,6)/t13-,14?,17-;/m1./s1
InChIKeyLZULEQAHNVQCPK-HTUXSCOVSA-N
MW350.50 g/mol
LogP5.00
Rot. Bonds6

About butyl 2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate;2-methylprop-2-enoic acid

butyl 2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 174534276) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is butyl 2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namebutyl 2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate;2-methylprop-2-enoic acid
PubChem CID174534276
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namebutyl 2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C(=O)OCCCC)C1C[C@H]2CC[C@@]1(C)C2(C)C.C=C(C)C(=O)O
InChIInChI=1S/C17H28O2.C4H6O2/c1-6-7-10-19-15(18)12(2)14-11-13-8-9-17(14,5)16(13,3)4;1-3(2)4(5)6/h13-14H,2,6-11H2,1,3-5H3;1H2,2H3,(H,5,6)/t13-,14?,17-;/m1./s1
InChIKeyLZULEQAHNVQCPK-HTUXSCOVSA-N
XLogP5.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate;2-methylprop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-methylprop-2-enoic acid;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 66952615
[2-ethoxy-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethyl] acetate;2-methylprop-2-enoic acid
CID 174847715
1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxamide
CID 53442813
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
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl chloride
CID 86307397
(Z)-4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 66606567
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;ethene
CID 158758814
3-ethoxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 160952055

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of butyl 2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate;2-methylprop-2-enoic acid (CID 174534276) is butyl 2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for butyl 2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for butyl 2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate;2-methylprop-2-enoic acid is C=C(C(=O)OCCCC)C1C[C@H]2CC[C@@]1(C)C2(C)C.C=C(C)C(=O)O.
What is the InChIKey of butyl 2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is LZULEQAHNVQCPK-HTUXSCOVSA-N. The full InChI is InChI=1S/C17H28O2.C4H6O2/c1-6-7-10-19-15(18)12(2)14-11-13-8-9-17(14,5)16(13,3)4;1-3(2)4(5)6/h13-14H,2,6-11H2,1,3-5H3;1H2,2H3,(H,5,6)/t13-,14?,17-;/m1./s1.
What are the key properties of butyl 2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate;2-methylprop-2-enoic acid?
butyl 2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 350.50 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 174534276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).