methyl 1-[2-(2-chloroethyl)-3-methylbut-2-enyl]-6-methyl-2-oxo-4-propan-2-yloxycyclohex-3-ene-1-carboxylate

C19H29ClO4 — CID 23451702

IUPACmethyl 1-[2-(2-chloroethyl)-3-methylbut-2-enyl]-6-methyl-2-oxo-4-propan-2-yloxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(CC(CCCl)=C(C)C)C(=O)C=C(OC(C)C)CC1C
InChIInChI=1S/C19H29ClO4/c1-12(2)15(7-8-20)11-19(18(22)23-6)14(5)9-16(10-17(19)21)24-13(3)4/h10,13-14H,7-9,11H2,1-6H3
InChIKeyTYCKKXPBFODWAN-UHFFFAOYSA-N
MW356.89 g/mol
LogP4.42
Rot. Bonds7

About methyl 1-[2-(2-chloroethyl)-3-methylbut-2-enyl]-6-methyl-2-oxo-4-propan-2-yloxycyclohex-3-ene-1-carboxylate

methyl 1-[2-(2-chloroethyl)-3-methylbut-2-enyl]-6-methyl-2-oxo-4-propan-2-yloxycyclohex-3-ene-1-carboxylate (PubChem CID 23451702) has the molecular formula C19H29ClO4 and a molecular weight of 356.89 g/mol. Its IUPAC name is methyl 1-[2-(2-chloroethyl)-3-methylbut-2-enyl]-6-methyl-2-oxo-4-propan-2-yloxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-chloroethyl)-3-methylbut-2-enyl]-6-methyl-2-oxo-4-propan-2-yloxycyclohex-3-ene-1-carboxylate
PubChem CID23451702
Molecular FormulaC19H29ClO4
Molecular Weight356.89 g/mol
Exact Mass356.18
IUPAC Namemethyl 1-[2-(2-chloroethyl)-3-methylbut-2-enyl]-6-methyl-2-oxo-4-propan-2-yloxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(CC(CCCl)=C(C)C)C(=O)C=C(OC(C)C)CC1C
InChIInChI=1S/C19H29ClO4/c1-12(2)15(7-8-20)11-19(18(22)23-6)14(5)9-16(10-17(19)21)24-13(3)4/h10,13-14H,7-9,11H2,1-6H3
InChIKeyTYCKKXPBFODWAN-UHFFFAOYSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.89
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-chloroethyl)-3-methylbut-2-enyl]-6-methyl-2-oxo-4-propan-2-yloxycyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 1-[2-(2-chloroethyl)-3-methylbut-2-enyl]-6-methyl-2-oxo-4-propan-2-yloxycyclohex-3-ene-1-carboxylate (CID 23451702) is methyl 1-[2-(2-chloroethyl)-3-methylbut-2-enyl]-6-methyl-2-oxo-4-propan-2-yloxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-chloroethyl)-3-methylbut-2-enyl]-6-methyl-2-oxo-4-propan-2-yloxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 1-[2-(2-chloroethyl)-3-methylbut-2-enyl]-6-methyl-2-oxo-4-propan-2-yloxycyclohex-3-ene-1-carboxylate is COC(=O)C1(CC(CCCl)=C(C)C)C(=O)C=C(OC(C)C)CC1C.
What is the InChIKey of methyl 1-[2-(2-chloroethyl)-3-methylbut-2-enyl]-6-methyl-2-oxo-4-propan-2-yloxycyclohex-3-ene-1-carboxylate?
The InChIKey is TYCKKXPBFODWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClO4/c1-12(2)15(7-8-20)11-19(18(22)23-6)14(5)9-16(10-17(19)21)24-13(3)4/h10,13-14H,7-9,11H2,1-6H3.
What are the key properties of methyl 1-[2-(2-chloroethyl)-3-methylbut-2-enyl]-6-methyl-2-oxo-4-propan-2-yloxycyclohex-3-ene-1-carboxylate?
methyl 1-[2-(2-chloroethyl)-3-methylbut-2-enyl]-6-methyl-2-oxo-4-propan-2-yloxycyclohex-3-ene-1-carboxylate has a molecular weight of 356.89 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-chloroethyl)-3-methylbut-2-enyl]-6-methyl-2-oxo-4-propan-2-yloxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 23451702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).