ethyl (1R,6R,7R)-3,4-dimethyl-1-[6-(oxan-4-ylmethoxy)hexyl]bicyclo[4.1.0]hept-3-ene-7-carboxylate

C24H40O4 — CID 140932177

IUPACethyl (1R,6R,7R)-3,4-dimethyl-1-[6-(oxan-4-ylmethoxy)hexyl]bicyclo[4.1.0]hept-3-ene-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CC(C)=C(C)C[C@]21CCCCCCOCC1CCOCC1
InChIInChI=1S/C24H40O4/c1-4-28-23(25)22-21-15-18(2)19(3)16-24(21,22)11-7-5-6-8-12-27-17-20-9-13-26-14-10-20/h20-22H,4-17H2,1-3H3/t21-,22+,24-/m1/s1
InChIKeyZFQFKROFKPKNJP-AOHZBQACSA-N
MW392.58 g/mol
LogP5.31
Rot. Bonds11

About ethyl (1R,6R,7R)-3,4-dimethyl-1-[6-(oxan-4-ylmethoxy)hexyl]bicyclo[4.1.0]hept-3-ene-7-carboxylate

ethyl (1R,6R,7R)-3,4-dimethyl-1-[6-(oxan-4-ylmethoxy)hexyl]bicyclo[4.1.0]hept-3-ene-7-carboxylate (PubChem CID 140932177) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is ethyl (1R,6R,7R)-3,4-dimethyl-1-[6-(oxan-4-ylmethoxy)hexyl]bicyclo[4.1.0]hept-3-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6R,7R)-3,4-dimethyl-1-[6-(oxan-4-ylmethoxy)hexyl]bicyclo[4.1.0]hept-3-ene-7-carboxylate
PubChem CID140932177
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Nameethyl (1R,6R,7R)-3,4-dimethyl-1-[6-(oxan-4-ylmethoxy)hexyl]bicyclo[4.1.0]hept-3-ene-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CC(C)=C(C)C[C@]21CCCCCCOCC1CCOCC1
InChIInChI=1S/C24H40O4/c1-4-28-23(25)22-21-15-18(2)19(3)16-24(21,22)11-7-5-6-8-12-27-17-20-9-13-26-14-10-20/h20-22H,4-17H2,1-3H3/t21-,22+,24-/m1/s1
InChIKeyZFQFKROFKPKNJP-AOHZBQACSA-N
XLogP5.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1R,6R,7R)-3,4-dimethyl-1-[6-(oxan-4-ylmethoxy)hexyl]bicyclo[4.1.0]hept-3-ene-7-carboxylate with MolForge

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Related Compounds

6-(oxan-4-ylmethoxy)hexan-2-one
CID 62382275
ethyl (1R)-2-(oxan-4-ylmethoxymethyl)cycloprop-2-ene-1-carboxylate
CID 140932225
6-(oxan-4-ylmethoxy)hexan-2-amine
CID 62382428
4-(5-chloropentoxymethyl)oxane
CID 62382987
ethyl 4-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]butanoate
CID 111644660
1-amino-N-[3-(oxan-4-ylmethoxy)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 119332937
1-amino-N-[3-(oxan-4-ylmethoxy)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 119332945
4-(oxan-4-yl)butyl propanoate
CID 142409107
2-amino-2-methyl-6-(oxan-4-ylmethoxy)hexan-1-ol
CID 64811178
2-cyclopropyl-3-(oxan-4-ylmethoxy)-2-(propylamino)propanamide
CID 63920997
ethyl 5-(4-methoxybutoxymethyl)-3-oxooxolane-2-carboxylate
CID 134313212
ethyl 4-(piperidin-4-ylmethoxy)butanoate
CID 71077908

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6R,7R)-3,4-dimethyl-1-[6-(oxan-4-ylmethoxy)hexyl]bicyclo[4.1.0]hept-3-ene-7-carboxylate?
The IUPAC name of ethyl (1R,6R,7R)-3,4-dimethyl-1-[6-(oxan-4-ylmethoxy)hexyl]bicyclo[4.1.0]hept-3-ene-7-carboxylate (CID 140932177) is ethyl (1R,6R,7R)-3,4-dimethyl-1-[6-(oxan-4-ylmethoxy)hexyl]bicyclo[4.1.0]hept-3-ene-7-carboxylate.
What is the SMILES notation for ethyl (1R,6R,7R)-3,4-dimethyl-1-[6-(oxan-4-ylmethoxy)hexyl]bicyclo[4.1.0]hept-3-ene-7-carboxylate?
The canonical SMILES for ethyl (1R,6R,7R)-3,4-dimethyl-1-[6-(oxan-4-ylmethoxy)hexyl]bicyclo[4.1.0]hept-3-ene-7-carboxylate is CCOC(=O)[C@@H]1[C@H]2CC(C)=C(C)C[C@]21CCCCCCOCC1CCOCC1.
What is the InChIKey of ethyl (1R,6R,7R)-3,4-dimethyl-1-[6-(oxan-4-ylmethoxy)hexyl]bicyclo[4.1.0]hept-3-ene-7-carboxylate?
The InChIKey is ZFQFKROFKPKNJP-AOHZBQACSA-N. The full InChI is InChI=1S/C24H40O4/c1-4-28-23(25)22-21-15-18(2)19(3)16-24(21,22)11-7-5-6-8-12-27-17-20-9-13-26-14-10-20/h20-22H,4-17H2,1-3H3/t21-,22+,24-/m1/s1.
What are the key properties of ethyl (1R,6R,7R)-3,4-dimethyl-1-[6-(oxan-4-ylmethoxy)hexyl]bicyclo[4.1.0]hept-3-ene-7-carboxylate?
ethyl (1R,6R,7R)-3,4-dimethyl-1-[6-(oxan-4-ylmethoxy)hexyl]bicyclo[4.1.0]hept-3-ene-7-carboxylate has a molecular weight of 392.58 g/mol, XLogP of 5.31, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6R,7R)-3,4-dimethyl-1-[6-(oxan-4-ylmethoxy)hexyl]bicyclo[4.1.0]hept-3-ene-7-carboxylate is sourced from PubChem (CID 140932177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).