methyl (1S,4R)-3-[4-(oxan-2-yloxy)butyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C18H26O4 — CID 11771196

IUPACmethyl (1S,4R)-3-[4-(oxan-2-yloxy)butyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C(CCCCOC2CCCCO2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H26O4/c1-20-18(19)17-14-9-8-13(12-14)15(17)6-2-4-10-21-16-7-3-5-11-22-16/h8-9,13-14,16H,2-7,10-12H2,1H3/t13-,14+,16?/m0/s1
InChIKeyPHUJESFSALWDPJ-NNKZFNQJSA-N
MW306.40 g/mol
LogP3.38
Rot. Bonds7

About methyl (1S,4R)-3-[4-(oxan-2-yloxy)butyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

methyl (1S,4R)-3-[4-(oxan-2-yloxy)butyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 11771196) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is methyl (1S,4R)-3-[4-(oxan-2-yloxy)butyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R)-3-[4-(oxan-2-yloxy)butyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID11771196
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namemethyl (1S,4R)-3-[4-(oxan-2-yloxy)butyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C(CCCCOC2CCCCO2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H26O4/c1-20-18(19)17-14-9-8-13(12-14)15(17)6-2-4-10-21-16-7-3-5-11-22-16/h8-9,13-14,16H,2-7,10-12H2,1H3/t13-,14+,16?/m0/s1
InChIKeyPHUJESFSALWDPJ-NNKZFNQJSA-N
XLogP3.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.38
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 methyl (1S,4R)-3-[4-(oxan-2-yloxy)butyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate with MolForge

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Related Compounds

2-methoxy-4-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one
CID 162649933
ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 134918700
2-O-ethyl 3-O-hexyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 20314866
Ethyl 3-hexylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 20314894
Ethyl 3-(4-methylcyclohexyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 21436818
Dibutyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 22754159
Dipentyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 22754181
3-O-hexyl 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 22754207
1-(Bicyclo[2.2.1]hept-2-ene-2-carbonyloxy)hexyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 53729529
methyl 7-[(4R,5R)-4-(oxan-2-yloxy)-5-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopenten-1-yl]heptanoate
CID 53966181
methyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate
CID 54529851
methyl 7-[(4R,5R)-4-(oxan-2-yloxy)-5-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]heptanoate
CID 56609777

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R)-3-[4-(oxan-2-yloxy)butyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of methyl (1S,4R)-3-[4-(oxan-2-yloxy)butyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 11771196) is methyl (1S,4R)-3-[4-(oxan-2-yloxy)butyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for methyl (1S,4R)-3-[4-(oxan-2-yloxy)butyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for methyl (1S,4R)-3-[4-(oxan-2-yloxy)butyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is COC(=O)C1=C(CCCCOC2CCCCO2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of methyl (1S,4R)-3-[4-(oxan-2-yloxy)butyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is PHUJESFSALWDPJ-NNKZFNQJSA-N. The full InChI is InChI=1S/C18H26O4/c1-20-18(19)17-14-9-8-13(12-14)15(17)6-2-4-10-21-16-7-3-5-11-22-16/h8-9,13-14,16H,2-7,10-12H2,1H3/t13-,14+,16?/m0/s1.
What are the key properties of methyl (1S,4R)-3-[4-(oxan-2-yloxy)butyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
methyl (1S,4R)-3-[4-(oxan-2-yloxy)butyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 306.40 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R)-3-[4-(oxan-2-yloxy)butyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 11771196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).