(4-methoxycarbonylcyclohex-2-en-1-yl) 2-methylcyclohex-3-ene-1-carboxylate

C16H22O4 — CID 556614

IUPAC(4-methoxycarbonylcyclohex-2-en-1-yl) 2-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C=CC(OC(=O)C2CCC=CC2C)CC1
InChIInChI=1S/C16H22O4/c1-11-5-3-4-6-14(11)16(18)20-13-9-7-12(8-10-13)15(17)19-2/h3,5,7,9,11-14H,4,6,8,10H2,1-2H3
InChIKeyNYWXIPBTDYUUSX-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.64
Rot. Bonds3

About (4-methoxycarbonylcyclohex-2-en-1-yl) 2-methylcyclohex-3-ene-1-carboxylate

(4-methoxycarbonylcyclohex-2-en-1-yl) 2-methylcyclohex-3-ene-1-carboxylate (PubChem CID 556614) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (4-methoxycarbonylcyclohex-2-en-1-yl) 2-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylcyclohex-2-en-1-yl) 2-methylcyclohex-3-ene-1-carboxylate
PubChem CID556614
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(4-methoxycarbonylcyclohex-2-en-1-yl) 2-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C=CC(OC(=O)C2CCC=CC2C)CC1
InChIInChI=1S/C16H22O4/c1-11-5-3-4-6-14(11)16(18)20-13-9-7-12(8-10-13)15(17)19-2/h3,5,7,9,11-14H,4,6,8,10H2,1-2H3
InChIKeyNYWXIPBTDYUUSX-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylcyclohex-2-en-1-yl) 2-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of (4-methoxycarbonylcyclohex-2-en-1-yl) 2-methylcyclohex-3-ene-1-carboxylate (CID 556614) is (4-methoxycarbonylcyclohex-2-en-1-yl) 2-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonylcyclohex-2-en-1-yl) 2-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for (4-methoxycarbonylcyclohex-2-en-1-yl) 2-methylcyclohex-3-ene-1-carboxylate is COC(=O)C1C=CC(OC(=O)C2CCC=CC2C)CC1.
What is the InChIKey of (4-methoxycarbonylcyclohex-2-en-1-yl) 2-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is NYWXIPBTDYUUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-11-5-3-4-6-14(11)16(18)20-13-9-7-12(8-10-13)15(17)19-2/h3,5,7,9,11-14H,4,6,8,10H2,1-2H3.
What are the key properties of (4-methoxycarbonylcyclohex-2-en-1-yl) 2-methylcyclohex-3-ene-1-carboxylate?
(4-methoxycarbonylcyclohex-2-en-1-yl) 2-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylcyclohex-2-en-1-yl) 2-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 556614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).