(7S)-7-methyl-7-(2-methylidenebut-3-enyl)-3-(2-methylpropoxy)cyclohept-2-en-1-one

C17H26O2 — CID 71492106

IUPAC(7S)-7-methyl-7-(2-methylidenebut-3-enyl)-3-(2-methylpropoxy)cyclohept-2-en-1-one
SMILESC=CC(=C)C[C@]1(C)CCCC(OCC(C)C)=CC1=O
InChIInChI=1S/C17H26O2/c1-6-14(4)11-17(5)9-7-8-15(10-16(17)18)19-12-13(2)3/h6,10,13H,1,4,7-9,11-12H2,2-3,5H3/t17-/m0/s1
InChIKeyBGAUISIFXVYMSK-KRWDZBQOSA-N
MW262.39 g/mol
LogP4.43
Rot. Bonds6

About (7S)-7-methyl-7-(2-methylidenebut-3-enyl)-3-(2-methylpropoxy)cyclohept-2-en-1-one

(7S)-7-methyl-7-(2-methylidenebut-3-enyl)-3-(2-methylpropoxy)cyclohept-2-en-1-one (PubChem CID 71492106) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (7S)-7-methyl-7-(2-methylidenebut-3-enyl)-3-(2-methylpropoxy)cyclohept-2-en-1-one.

Molecular Properties

Compound Name(7S)-7-methyl-7-(2-methylidenebut-3-enyl)-3-(2-methylpropoxy)cyclohept-2-en-1-one
PubChem CID71492106
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(7S)-7-methyl-7-(2-methylidenebut-3-enyl)-3-(2-methylpropoxy)cyclohept-2-en-1-one
SMILESC=CC(=C)C[C@]1(C)CCCC(OCC(C)C)=CC1=O
InChIInChI=1S/C17H26O2/c1-6-14(4)11-17(5)9-7-8-15(10-16(17)18)19-12-13(2)3/h6,10,13H,1,4,7-9,11-12H2,2-3,5H3/t17-/m0/s1
InChIKeyBGAUISIFXVYMSK-KRWDZBQOSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7S)-7-methyl-7-(2-methylidenebut-3-enyl)-3-(2-methylpropoxy)cyclohept-2-en-1-one 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

(1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
CID 127041223
3-Ethoxy-7-(prop-2-en-1-yl)cyclohept-2-en-1-one
CID 15670652
(5R,6R)-8-ethoxy-6-methyl-3-propan-2-ylidenespiro[4.5]dec-8-en-10-one
CID 134905091
3-(2-Methylpropoxy)-6-(3-oxobutyl)-6-prop-2-enylcyclohex-2-en-1-one
CID 139249588
(7R)-7-methyl-3-(2-methylpropoxy)-7-prop-2-enylcyclohept-2-en-1-one
CID 162418543
3-(2-Methylpropoxy)-7-prop-2-enylcyclohept-2-en-1-one
CID 20263824
4-[2-(4-Ethoxycyclohexa-1,3-dien-1-yl)propan-2-yl]cyclohex-3-en-1-one
CID 123904171
4-ethoxy-3-[(2E)-3-methylpenta-2,4-dien-2-yl]bicyclo[3.2.1]oct-3-en-2-one
CID 129232980
2-[2-Methyl-6-(3-methylbuta-1,3-dien-2-yloxy)hexan-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 142949704
2-(3,6-dimethyl-3,4-dihydro-2H-pyran-4-yl)-1-(2-ethylcyclohepta-1,3,4,6-tetraen-1-yl)propan-1-one
CID 143699788
6-[(4-Methoxy-5,5-dimethylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-2,4-dien-1-one
CID 155676304
6-Methyl-3-(2-methylpropoxy)-2-prop-2-enylcyclohex-2-en-1-one
CID 10104970

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-7-(2-methylidenebut-3-enyl)-3-(2-methylpropoxy)cyclohept-2-en-1-one?
The IUPAC name of (7S)-7-methyl-7-(2-methylidenebut-3-enyl)-3-(2-methylpropoxy)cyclohept-2-en-1-one (CID 71492106) is (7S)-7-methyl-7-(2-methylidenebut-3-enyl)-3-(2-methylpropoxy)cyclohept-2-en-1-one.
What is the SMILES notation for (7S)-7-methyl-7-(2-methylidenebut-3-enyl)-3-(2-methylpropoxy)cyclohept-2-en-1-one?
The canonical SMILES for (7S)-7-methyl-7-(2-methylidenebut-3-enyl)-3-(2-methylpropoxy)cyclohept-2-en-1-one is C=CC(=C)C[C@]1(C)CCCC(OCC(C)C)=CC1=O.
What is the InChIKey of (7S)-7-methyl-7-(2-methylidenebut-3-enyl)-3-(2-methylpropoxy)cyclohept-2-en-1-one?
The InChIKey is BGAUISIFXVYMSK-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H26O2/c1-6-14(4)11-17(5)9-7-8-15(10-16(17)18)19-12-13(2)3/h6,10,13H,1,4,7-9,11-12H2,2-3,5H3/t17-/m0/s1.
What are the key properties of (7S)-7-methyl-7-(2-methylidenebut-3-enyl)-3-(2-methylpropoxy)cyclohept-2-en-1-one?
(7S)-7-methyl-7-(2-methylidenebut-3-enyl)-3-(2-methylpropoxy)cyclohept-2-en-1-one has a molecular weight of 262.39 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-7-(2-methylidenebut-3-enyl)-3-(2-methylpropoxy)cyclohept-2-en-1-one is sourced from PubChem (CID 71492106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).