ethane;1-methyl-2-propoxycyclohexa-1,3-diene

C12H22O — CID 144678708

IUPACethane;1-methyl-2-propoxycyclohexa-1,3-diene
SMILESCC.CCCOC1=C(C)CCC=C1
InChIInChI=1S/C10H16O.C2H6/c1-3-8-11-10-7-5-4-6-9(10)2;1-2/h5,7H,3-4,6,8H2,1-2H3;1-2H3
InChIKeyHIPCOKWXBRHQMB-UHFFFAOYSA-N
MW182.31 g/mol
LogP4.06
Rot. Bonds3

About ethane;1-methyl-2-propoxycyclohexa-1,3-diene

ethane;1-methyl-2-propoxycyclohexa-1,3-diene (PubChem CID 144678708) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is ethane;1-methyl-2-propoxycyclohexa-1,3-diene.

Molecular Properties

Compound Nameethane;1-methyl-2-propoxycyclohexa-1,3-diene
PubChem CID144678708
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Nameethane;1-methyl-2-propoxycyclohexa-1,3-diene
SMILESCC.CCCOC1=C(C)CCC=C1
InChIInChI=1S/C10H16O.C2H6/c1-3-8-11-10-7-5-4-6-9(10)2;1-2/h5,7H,3-4,6,8H2,1-2H3;1-2H3
InChIKeyHIPCOKWXBRHQMB-UHFFFAOYSA-N
XLogP4.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-ethoxy-1-methylcyclohexa-1,3-diene
CID 19805352
(2-propoxycyclopenta-1,3-dien-1-yl)silane
CID 174473655
ethyl 3-(2-nitrocyclohexa-1,5-dien-1-yl)oxypropanoate
CID 173278544
2-ethoxy-1,4-dimethylcyclohexa-1,3-diene
CID 142132328
ethane;1-propoxycyclohepta-1,3,5-triene
CID 142183410
1-methyl-4-propoxycyclohexa-1,3-diene
CID 90360498
2-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-amine
CID 71188495
1,3-dimethyl-4,5-dihydro-2H-indene
CID 158841865
1-propoxycyclohepta-1,2-diene
CID 57292617
1-ethyl-2-fluorocyclohexa-1,3-diene;vanadium
CID 178170510
2-heptoxycyclohexa-1,3-diene
CID 21485321
ethane;4-propoxycyclohepta-2,4-dien-1-ol
CID 143043452

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-propoxycyclohexa-1,3-diene?
The IUPAC name of ethane;1-methyl-2-propoxycyclohexa-1,3-diene (CID 144678708) is ethane;1-methyl-2-propoxycyclohexa-1,3-diene.
What is the SMILES notation for ethane;1-methyl-2-propoxycyclohexa-1,3-diene?
The canonical SMILES for ethane;1-methyl-2-propoxycyclohexa-1,3-diene is CC.CCCOC1=C(C)CCC=C1.
What is the InChIKey of ethane;1-methyl-2-propoxycyclohexa-1,3-diene?
The InChIKey is HIPCOKWXBRHQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O.C2H6/c1-3-8-11-10-7-5-4-6-9(10)2;1-2/h5,7H,3-4,6,8H2,1-2H3;1-2H3.
What are the key properties of ethane;1-methyl-2-propoxycyclohexa-1,3-diene?
ethane;1-methyl-2-propoxycyclohexa-1,3-diene has a molecular weight of 182.31 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2-propoxycyclohexa-1,3-diene is sourced from PubChem (CID 144678708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).