1-(1-methoxycycloheptyl)-3-methylbut-2-en-1-one

C13H22O2 — CID 116750501

IUPAC1-(1-methoxycycloheptyl)-3-methylbut-2-en-1-one
SMILESCOC1(C(=O)C=C(C)C)CCCCCC1
InChIInChI=1S/C13H22O2/c1-11(2)10-12(14)13(15-3)8-6-4-5-7-9-13/h10H,4-9H2,1-3H3
InChIKeyVGHKBXCZLGROHB-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.26
Rot. Bonds3

About 1-(1-methoxycycloheptyl)-3-methylbut-2-en-1-one

1-(1-methoxycycloheptyl)-3-methylbut-2-en-1-one (PubChem CID 116750501) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(1-methoxycycloheptyl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(1-methoxycycloheptyl)-3-methylbut-2-en-1-one
PubChem CID116750501
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-(1-methoxycycloheptyl)-3-methylbut-2-en-1-one
SMILESCOC1(C(=O)C=C(C)C)CCCCCC1
InChIInChI=1S/C13H22O2/c1-11(2)10-12(14)13(15-3)8-6-4-5-7-9-13/h10H,4-9H2,1-3H3
InChIKeyVGHKBXCZLGROHB-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5E)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-5-en-2-one
CID 171346100
(3R,4R,4aR)-3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
CID 10060589
1-Methoxybicyclo[2.2.2]octenone
CID 129668738
3-(3-Methoxy-3-methylbutyl)-5-methylcyclohex-5-en-1-one
CID 10899886
3-(6-Methoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one
CID 13888150
(5R)-5-methoxybicyclo[3.2.2]non-1(7)-ene-2,4-dione
CID 91400266
5-Butoxy-3-(2-cycloheptylcyclopropyl)-5-methylcyclopent-2-en-1-one
CID 143468550
2,5-Diethyl-5-pentoxycyclohex-2-ene-1,4-dione
CID 174842943
2-Hexyl-2,5-dimethylfuran-3-one
CID 12416268
(4S)-4-methoxy-4-methyl-2-(5-methylhex-5-en-2-yl)cyclobut-2-en-1-one
CID 15653878
Cyclopenten-1-yl-(2-methyloxolan-2-yl)methanone
CID 80181350
Cyclohepten-1-yl-(2-methyloxolan-2-yl)methanone
CID 80181351

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxycycloheptyl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(1-methoxycycloheptyl)-3-methylbut-2-en-1-one (CID 116750501) is 1-(1-methoxycycloheptyl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(1-methoxycycloheptyl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(1-methoxycycloheptyl)-3-methylbut-2-en-1-one is COC1(C(=O)C=C(C)C)CCCCCC1.
What is the InChIKey of 1-(1-methoxycycloheptyl)-3-methylbut-2-en-1-one?
The InChIKey is VGHKBXCZLGROHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-11(2)10-12(14)13(15-3)8-6-4-5-7-9-13/h10H,4-9H2,1-3H3.
What are the key properties of 1-(1-methoxycycloheptyl)-3-methylbut-2-en-1-one?
1-(1-methoxycycloheptyl)-3-methylbut-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycycloheptyl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 116750501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).