ethane;3-[(1Z)-3-methoxybuta-1,3-dienyl]-2-methylcyclohex-2-en-1-one

C14H22O2 — CID 143139124

IUPACethane;3-[(1Z)-3-methoxybuta-1,3-dienyl]-2-methylcyclohex-2-en-1-one
SMILESC=C(/C=C\C1=C(C)C(=O)CCC1)OC.CC
InChIInChI=1S/C12H16O2.C2H6/c1-9(14-3)7-8-11-5-4-6-12(13)10(11)2;1-2/h7-8H,1,4-6H2,2-3H3;1-2H3/b8-7-;
InChIKeyDVOYUDUZMWIRTD-CFYXSCKTSA-N
MW222.33 g/mol
LogP3.80
Rot. Bonds3

About ethane;3-[(1Z)-3-methoxybuta-1,3-dienyl]-2-methylcyclohex-2-en-1-one

ethane;3-[(1Z)-3-methoxybuta-1,3-dienyl]-2-methylcyclohex-2-en-1-one (PubChem CID 143139124) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethane;3-[(1Z)-3-methoxybuta-1,3-dienyl]-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Nameethane;3-[(1Z)-3-methoxybuta-1,3-dienyl]-2-methylcyclohex-2-en-1-one
PubChem CID143139124
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Nameethane;3-[(1Z)-3-methoxybuta-1,3-dienyl]-2-methylcyclohex-2-en-1-one
SMILESC=C(/C=C\C1=C(C)C(=O)CCC1)OC.CC
InChIInChI=1S/C12H16O2.C2H6/c1-9(14-3)7-8-11-5-4-6-12(13)10(11)2;1-2/h7-8H,1,4-6H2,2-3H3;1-2H3/b8-7-;
InChIKeyDVOYUDUZMWIRTD-CFYXSCKTSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-Methyl 3-(3-oxocyclohex-1-en-1-yl)acrylate
CID 11423929
3-Hexyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione
CID 118734016
4,5-Dimethoxy-3-octylcyclohexa-3,5-diene-1,2-dione
CID 118734017
3-Decyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione
CID 118734018
4,5-Dimethoxy-3-undecylcyclohexa-3,5-diene-1,2-dione
CID 118734019
3-Dodecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione
CID 118734020
4,5-Dimethoxy-3-tridecylcyclohexa-3,5-diene-1,2-dione
CID 118734021
4,5-Dimethoxy-3-tetradecylcyclohexa-3,5-diene-1,2-dione
CID 118734022
4,5-Dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-dione
CID 118734023
3-Butyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione
CID 17968847
3-Hexadecyl-4,5-dimethoxycyclohexa-3,5-diene-1,2-dione
CID 118734024
methyl (Z)-3-(3-oxocyclohexen-1-yl)oct-2-enoate
CID 11845192

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(1Z)-3-methoxybuta-1,3-dienyl]-2-methylcyclohex-2-en-1-one?
The IUPAC name of ethane;3-[(1Z)-3-methoxybuta-1,3-dienyl]-2-methylcyclohex-2-en-1-one (CID 143139124) is ethane;3-[(1Z)-3-methoxybuta-1,3-dienyl]-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for ethane;3-[(1Z)-3-methoxybuta-1,3-dienyl]-2-methylcyclohex-2-en-1-one?
The canonical SMILES for ethane;3-[(1Z)-3-methoxybuta-1,3-dienyl]-2-methylcyclohex-2-en-1-one is C=C(/C=C\C1=C(C)C(=O)CCC1)OC.CC.
What is the InChIKey of ethane;3-[(1Z)-3-methoxybuta-1,3-dienyl]-2-methylcyclohex-2-en-1-one?
The InChIKey is DVOYUDUZMWIRTD-CFYXSCKTSA-N. The full InChI is InChI=1S/C12H16O2.C2H6/c1-9(14-3)7-8-11-5-4-6-12(13)10(11)2;1-2/h7-8H,1,4-6H2,2-3H3;1-2H3/b8-7-;.
What are the key properties of ethane;3-[(1Z)-3-methoxybuta-1,3-dienyl]-2-methylcyclohex-2-en-1-one?
ethane;3-[(1Z)-3-methoxybuta-1,3-dienyl]-2-methylcyclohex-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(1Z)-3-methoxybuta-1,3-dienyl]-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 143139124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).