methyl 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate

C16H24O3 — CID 163006741

IUPACmethyl 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H]1CC=C(CCC(C)=O)[C@@H](C)CC1
InChIInChI=1S/C16H24O3/c1-11-5-7-15(13(3)16(18)19-4)10-9-14(11)8-6-12(2)17/h9,11,15H,3,5-8,10H2,1-2,4H3/t11-,15+/m0/s1
InChIKeyJZZHOKITGPASIG-XHDPSFHLSA-N
MW264.36 g/mol
LogP3.45
Rot. Bonds5

About methyl 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate

methyl 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate (PubChem CID 163006741) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is methyl 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate
PubChem CID163006741
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namemethyl 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H]1CC=C(CCC(C)=O)[C@@H](C)CC1
InChIInChI=1S/C16H24O3/c1-11-5-7-15(13(3)16(18)19-4)10-9-14(11)8-6-12(2)17/h9,11,15H,3,5-8,10H2,1-2,4H3/t11-,15+/m0/s1
InChIKeyJZZHOKITGPASIG-XHDPSFHLSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate (CID 163006741) is methyl 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate is C=C(C(=O)OC)[C@H]1CC=C(CCC(C)=O)[C@@H](C)CC1.
What is the InChIKey of methyl 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate?
The InChIKey is JZZHOKITGPASIG-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H24O3/c1-11-5-7-15(13(3)16(18)19-4)10-9-14(11)8-6-12(2)17/h9,11,15H,3,5-8,10H2,1-2,4H3/t11-,15+/m0/s1.
What are the key properties of methyl 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate?
methyl 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate has a molecular weight of 264.36 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate is sourced from PubChem (CID 163006741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).