methyl 2-[(1S,2S,4R,7R)-7-acetyl-2-bicyclo[2.2.1]heptanyl]hept-2-enoate

C17H26O3 — CID 67897201

IUPACmethyl 2-[(1S,2S,4R,7R)-7-acetyl-2-bicyclo[2.2.1]heptanyl]hept-2-enoate
SMILESCCCCC=C(C(=O)OC)[C@H]1C[C@H]2CC[C@@H]1[C@@H]2C(C)=O
InChIInChI=1S/C17H26O3/c1-4-5-6-7-14(17(19)20-3)15-10-12-8-9-13(15)16(12)11(2)18/h7,12-13,15-16H,4-6,8-10H2,1-3H3/t12-,13+,15+,16-/m1/s1
InChIKeyAGNXJNPPQHTEDN-BFJAYTPKSA-N
MW278.39 g/mol
LogP3.53
Rot. Bonds6

About methyl 2-[(1S,2S,4R,7R)-7-acetyl-2-bicyclo[2.2.1]heptanyl]hept-2-enoate

methyl 2-[(1S,2S,4R,7R)-7-acetyl-2-bicyclo[2.2.1]heptanyl]hept-2-enoate (PubChem CID 67897201) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl 2-[(1S,2S,4R,7R)-7-acetyl-2-bicyclo[2.2.1]heptanyl]hept-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,4R,7R)-7-acetyl-2-bicyclo[2.2.1]heptanyl]hept-2-enoate
PubChem CID67897201
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl 2-[(1S,2S,4R,7R)-7-acetyl-2-bicyclo[2.2.1]heptanyl]hept-2-enoate
SMILESCCCCC=C(C(=O)OC)[C@H]1C[C@H]2CC[C@@H]1[C@@H]2C(C)=O
InChIInChI=1S/C17H26O3/c1-4-5-6-7-14(17(19)20-3)15-10-12-8-9-13(15)16(12)11(2)18/h7,12-13,15-16H,4-6,8-10H2,1-3H3/t12-,13+,15+,16-/m1/s1
InChIKeyAGNXJNPPQHTEDN-BFJAYTPKSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(1S,2S,4R,7R)-7-acetyl-2-bicyclo[2.2.1]heptanyl]hept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-2-methylhept-2-enoate
CID 13122847
methyl 2-methyloct-2-enoate
CID 71403822
methyl (Z)-2-butylhept-2-enoate
CID 11550182
2-methoxycarbonylbicyclo[2.2.1]heptane-7-carboxylic acid
CID 564809
methyl 2-pentylidenehexadecanoate
CID 174821215
(4-methylcyclohexyl) 2-methylhept-2-enoate
CID 174863490
(Z)-2-methoxyhept-2-ene
CID 21160203
methyl (Z)-2-chlorohex-2-enoate
CID 12547214
methyl (E)-6-cyclohexyl-2-methylhex-2-enoate
CID 11790851
methyl (E)-2-ethyldec-2-enoate
CID 25232141
(E)-2-methoxyhept-2-enoic acid
CID 87190436
methyl (E)-2-[ethoxy(dimethyl)silyl]hept-2-enoate
CID 125474214

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,4R,7R)-7-acetyl-2-bicyclo[2.2.1]heptanyl]hept-2-enoate?
The IUPAC name of methyl 2-[(1S,2S,4R,7R)-7-acetyl-2-bicyclo[2.2.1]heptanyl]hept-2-enoate (CID 67897201) is methyl 2-[(1S,2S,4R,7R)-7-acetyl-2-bicyclo[2.2.1]heptanyl]hept-2-enoate.
What is the SMILES notation for methyl 2-[(1S,2S,4R,7R)-7-acetyl-2-bicyclo[2.2.1]heptanyl]hept-2-enoate?
The canonical SMILES for methyl 2-[(1S,2S,4R,7R)-7-acetyl-2-bicyclo[2.2.1]heptanyl]hept-2-enoate is CCCCC=C(C(=O)OC)[C@H]1C[C@H]2CC[C@@H]1[C@@H]2C(C)=O.
What is the InChIKey of methyl 2-[(1S,2S,4R,7R)-7-acetyl-2-bicyclo[2.2.1]heptanyl]hept-2-enoate?
The InChIKey is AGNXJNPPQHTEDN-BFJAYTPKSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-5-6-7-14(17(19)20-3)15-10-12-8-9-13(15)16(12)11(2)18/h7,12-13,15-16H,4-6,8-10H2,1-3H3/t12-,13+,15+,16-/m1/s1.
What are the key properties of methyl 2-[(1S,2S,4R,7R)-7-acetyl-2-bicyclo[2.2.1]heptanyl]hept-2-enoate?
methyl 2-[(1S,2S,4R,7R)-7-acetyl-2-bicyclo[2.2.1]heptanyl]hept-2-enoate has a molecular weight of 278.39 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,4R,7R)-7-acetyl-2-bicyclo[2.2.1]heptanyl]hept-2-enoate is sourced from PubChem (CID 67897201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).