methyl (E)-3-(3-carbonochloridoyl-2,2-dimethylcyclopropyl)prop-2-enoate

C10H13ClO3 — CID 12807756

IUPACmethyl (E)-3-(3-carbonochloridoyl-2,2-dimethylcyclopropyl)prop-2-enoate
SMILESCOC(=O)/C=C/C1C(C(=O)Cl)C1(C)C
InChIInChI=1S/C10H13ClO3/c1-10(2)6(8(10)9(11)13)4-5-7(12)14-3/h4-6,8H,1-3H3/b5-4+
InChIKeyGHFNRPGEQRNROJ-SNAWJCMRSA-N
MW216.66 g/mol
LogP1.75
Rot. Bonds3

About methyl (E)-3-(3-carbonochloridoyl-2,2-dimethylcyclopropyl)prop-2-enoate

methyl (E)-3-(3-carbonochloridoyl-2,2-dimethylcyclopropyl)prop-2-enoate (PubChem CID 12807756) has the molecular formula C10H13ClO3 and a molecular weight of 216.66 g/mol. Its IUPAC name is methyl (E)-3-(3-carbonochloridoyl-2,2-dimethylcyclopropyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-carbonochloridoyl-2,2-dimethylcyclopropyl)prop-2-enoate
PubChem CID12807756
Molecular FormulaC10H13ClO3
Molecular Weight216.66 g/mol
Exact Mass216.06
IUPAC Namemethyl (E)-3-(3-carbonochloridoyl-2,2-dimethylcyclopropyl)prop-2-enoate
SMILESCOC(=O)/C=C/C1C(C(=O)Cl)C1(C)C
InChIInChI=1S/C10H13ClO3/c1-10(2)6(8(10)9(11)13)4-5-7(12)14-3/h4-6,8H,1-3H3/b5-4+
InChIKeyGHFNRPGEQRNROJ-SNAWJCMRSA-N
XLogP1.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.66
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride
CID 88716019
trans-ethyl (1R,3S)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 86739238
methyl (E)-3-(3-ethenyl-2,2-dimethylcyclopropyl)prop-2-enoate
CID 135074959
trans-(1R,3S)-3-(2-cyanoethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 159613129
(Z)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)prop-2-enoic acid
CID 139635749
trans-(1S,3R)-2,2-dimethyl-3-prop-1-enylcyclopropane-1-carbonyl chloride;yttrium
CID 59107380
trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 7023133
methyl (E)-3-[(1R,6R)-2,2,6-trimethylcyclohexyl]prop-2-enoate
CID 87083563
(1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67527424
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 70304838
2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]cyclopropane-1-carboxylate
CID 19838882

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-carbonochloridoyl-2,2-dimethylcyclopropyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-carbonochloridoyl-2,2-dimethylcyclopropyl)prop-2-enoate (CID 12807756) is methyl (E)-3-(3-carbonochloridoyl-2,2-dimethylcyclopropyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-carbonochloridoyl-2,2-dimethylcyclopropyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-carbonochloridoyl-2,2-dimethylcyclopropyl)prop-2-enoate is COC(=O)/C=C/C1C(C(=O)Cl)C1(C)C.
What is the InChIKey of methyl (E)-3-(3-carbonochloridoyl-2,2-dimethylcyclopropyl)prop-2-enoate?
The InChIKey is GHFNRPGEQRNROJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H13ClO3/c1-10(2)6(8(10)9(11)13)4-5-7(12)14-3/h4-6,8H,1-3H3/b5-4+.
What are the key properties of methyl (E)-3-(3-carbonochloridoyl-2,2-dimethylcyclopropyl)prop-2-enoate?
methyl (E)-3-(3-carbonochloridoyl-2,2-dimethylcyclopropyl)prop-2-enoate has a molecular weight of 216.66 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-carbonochloridoyl-2,2-dimethylcyclopropyl)prop-2-enoate is sourced from PubChem (CID 12807756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).