propan-2-yl 4-chloro-6-ethenyl-5-ethylcyclohexa-1,5-diene-1-carboxylate

C14H19ClO2 — CID 123541259

IUPACpropan-2-yl 4-chloro-6-ethenyl-5-ethylcyclohexa-1,5-diene-1-carboxylate
SMILESC=CC1=C(CC)C(Cl)CC=C1C(=O)OC(C)C
InChIInChI=1S/C14H19ClO2/c1-5-10-11(6-2)13(15)8-7-12(10)14(16)17-9(3)4/h5,7,9,13H,1,6,8H2,2-4H3
InChIKeyRVHDRIGAGOYOOY-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.77
Rot. Bonds4

About propan-2-yl 4-chloro-6-ethenyl-5-ethylcyclohexa-1,5-diene-1-carboxylate

propan-2-yl 4-chloro-6-ethenyl-5-ethylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 123541259) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is propan-2-yl 4-chloro-6-ethenyl-5-ethylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-chloro-6-ethenyl-5-ethylcyclohexa-1,5-diene-1-carboxylate
PubChem CID123541259
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Namepropan-2-yl 4-chloro-6-ethenyl-5-ethylcyclohexa-1,5-diene-1-carboxylate
SMILESC=CC1=C(CC)C(Cl)CC=C1C(=O)OC(C)C
InChIInChI=1S/C14H19ClO2/c1-5-10-11(6-2)13(15)8-7-12(10)14(16)17-9(3)4/h5,7,9,13H,1,6,8H2,2-4H3
InChIKeyRVHDRIGAGOYOOY-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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6-(3-Chloropropyl)-5-(3-oxobutyl)pyran-2-one
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(E)-5-chloro-4-(2,6-dimethyl-3,6-dihydro-2H-pyran-5-yl)-3-ethylpent-3-en-2-one
CID 57063115
Methyl 2-[6-[1-(3-chloropropoxy)-1-oxopropan-2-ylidene]cyclohexa-1,3-dien-1-yl]pent-2-enoate
CID 68113687
Propan-2-yl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate
CID 139918327
propan-2-yl (2Z,3E)-3-chloro-4-ethenyl-2-ethylidene-5-methylhexa-3,5-dienoate
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Hexan-3-yl cyclohexa-1,5-diene-1-carboxylate
CID 155028225
(2R)-2-(9-chloro-8-methylnona-3,5,8-trienyl)-2,3-dihydropyran-6-one
CID 162855376
5-[(1Z,3Z)-3-chlorohexa-1,3-dienyl]-2,4-dimethyl-2,3-dihydropyran-6-one
CID 165117648
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-chloro-6-ethenyl-5-ethylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of propan-2-yl 4-chloro-6-ethenyl-5-ethylcyclohexa-1,5-diene-1-carboxylate (CID 123541259) is propan-2-yl 4-chloro-6-ethenyl-5-ethylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-chloro-6-ethenyl-5-ethylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for propan-2-yl 4-chloro-6-ethenyl-5-ethylcyclohexa-1,5-diene-1-carboxylate is C=CC1=C(CC)C(Cl)CC=C1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-chloro-6-ethenyl-5-ethylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is RVHDRIGAGOYOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-5-10-11(6-2)13(15)8-7-12(10)14(16)17-9(3)4/h5,7,9,13H,1,6,8H2,2-4H3.
What are the key properties of propan-2-yl 4-chloro-6-ethenyl-5-ethylcyclohexa-1,5-diene-1-carboxylate?
propan-2-yl 4-chloro-6-ethenyl-5-ethylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 254.76 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-chloro-6-ethenyl-5-ethylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 123541259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).