(1R,3R)-3-ethyl-5-methoxycarbonylcyclohept-4-ene-1-carboxylic acid

C12H18O4 — CID 10537228

IUPAC(1R,3R)-3-ethyl-5-methoxycarbonylcyclohept-4-ene-1-carboxylic acid
SMILESCC[C@H]1C=C(C(=O)OC)CC[C@@H](C(=O)O)C1
InChIInChI=1S/C12H18O4/c1-3-8-6-9(11(13)14)4-5-10(7-8)12(15)16-2/h7-9H,3-6H2,1-2H3,(H,13,14)/t8-,9-/m1/s1
InChIKeyYXHNXLQSCOYRBZ-RKDXNWHRSA-N
MW226.27 g/mol
LogP2.00
Rot. Bonds3

About (1R,3R)-3-ethyl-5-methoxycarbonylcyclohept-4-ene-1-carboxylic acid

(1R,3R)-3-ethyl-5-methoxycarbonylcyclohept-4-ene-1-carboxylic acid (PubChem CID 10537228) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1R,3R)-3-ethyl-5-methoxycarbonylcyclohept-4-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R)-3-ethyl-5-methoxycarbonylcyclohept-4-ene-1-carboxylic acid
PubChem CID10537228
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(1R,3R)-3-ethyl-5-methoxycarbonylcyclohept-4-ene-1-carboxylic acid
SMILESCC[C@H]1C=C(C(=O)OC)CC[C@@H](C(=O)O)C1
InChIInChI=1S/C12H18O4/c1-3-8-6-9(11(13)14)4-5-10(7-8)12(15)16-2/h7-9H,3-6H2,1-2H3,(H,13,14)/t8-,9-/m1/s1
InChIKeyYXHNXLQSCOYRBZ-RKDXNWHRSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-3-ethyl-5-methoxycarbonylcyclohept-4-ene-1-carboxylic acid?
The IUPAC name of (1R,3R)-3-ethyl-5-methoxycarbonylcyclohept-4-ene-1-carboxylic acid (CID 10537228) is (1R,3R)-3-ethyl-5-methoxycarbonylcyclohept-4-ene-1-carboxylic acid.
What is the SMILES notation for (1R,3R)-3-ethyl-5-methoxycarbonylcyclohept-4-ene-1-carboxylic acid?
The canonical SMILES for (1R,3R)-3-ethyl-5-methoxycarbonylcyclohept-4-ene-1-carboxylic acid is CC[C@H]1C=C(C(=O)OC)CC[C@@H](C(=O)O)C1.
What is the InChIKey of (1R,3R)-3-ethyl-5-methoxycarbonylcyclohept-4-ene-1-carboxylic acid?
The InChIKey is YXHNXLQSCOYRBZ-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-8-6-9(11(13)14)4-5-10(7-8)12(15)16-2/h7-9H,3-6H2,1-2H3,(H,13,14)/t8-,9-/m1/s1.
What are the key properties of (1R,3R)-3-ethyl-5-methoxycarbonylcyclohept-4-ene-1-carboxylic acid?
(1R,3R)-3-ethyl-5-methoxycarbonylcyclohept-4-ene-1-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-ethyl-5-methoxycarbonylcyclohept-4-ene-1-carboxylic acid is sourced from PubChem (CID 10537228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).