4,5-dimethoxy-1-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]cyclohexa-1,3-diene

C17H28O3 — CID 163690541

IUPAC4,5-dimethoxy-1-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]cyclohexa-1,3-diene
SMILESCOC1=CC=C(CCO[C@@H]2CCCC[C@@H]2C)CC1OC
InChIInChI=1S/C17H28O3/c1-13-6-4-5-7-15(13)20-11-10-14-8-9-16(18-2)17(12-14)19-3/h8-9,13,15,17H,4-7,10-12H2,1-3H3/t13-,15+,17?/m0/s1
InChIKeyJSPLUJASDOZPAQ-GZJFXKPMSA-N
MW280.41 g/mol
LogP3.85
Rot. Bonds6

About 4,5-dimethoxy-1-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]cyclohexa-1,3-diene

4,5-dimethoxy-1-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]cyclohexa-1,3-diene (PubChem CID 163690541) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 4,5-dimethoxy-1-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name4,5-dimethoxy-1-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]cyclohexa-1,3-diene
PubChem CID163690541
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name4,5-dimethoxy-1-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]cyclohexa-1,3-diene
SMILESCOC1=CC=C(CCO[C@@H]2CCCC[C@@H]2C)CC1OC
InChIInChI=1S/C17H28O3/c1-13-6-4-5-7-15(13)20-11-10-14-8-9-16(18-2)17(12-14)19-3/h8-9,13,15,17H,4-7,10-12H2,1-3H3/t13-,15+,17?/m0/s1
InChIKeyJSPLUJASDOZPAQ-GZJFXKPMSA-N
XLogP3.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-butan-2-yloxy-5-[(E)-2-[4-[2-[4-(2-ethylhexoxy)-3,5-dimethoxycyclohex-3-en-1-yl]ethyl]cyclohex-3-en-1-yl]ethenyl]-1,3-dimethoxycyclohexa-1,3-diene
CID 71043979
1-[(3-Propan-2-ylcyclohexa-2,4-dien-1-yl)oxymethyl]-7-oxabicyclo[2.2.1]heptane
CID 123409214
1-[(6-Methyl-3-propan-2-ylcyclohexa-2,4-dien-1-yl)oxymethyl]-7-oxabicyclo[2.2.1]heptane
CID 124004708
2-methyl-5-[2-[3-[2-(5-methyl-3,4-dihydro-2H-pyran-2-yl)ethyl]-3,4-dihydro-2H-pyran-6-yl]ethyl]-3,6-dihydro-2H-pyran
CID 134488593
5-[2-(1-Cyclohexylethoxy)ethenyl]-5-ethoxycyclohexa-1,3-diene
CID 140824413
7-Methyl-2-propan-2-yl-2,3,4,5-tetrahydropyrano[3,2-c]pyran
CID 141027329
6-Methoxy-2-[2-(2-prop-2-enoxycyclohexyl)ethyl]cyclohexa-1,3-diene
CID 146438918
2,3-dimethoxy-5-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]cyclohexa-1,3-diene
CID 148693564
4-(2-Buta-1,3-dien-2-yloxypropoxy)-1-methoxy-3-methyl-1,2,4a,5-tetrahydronaphthalene
CID 163541209
3-(4-Methoxycyclohexyl)-1,1-dimethyl-5,6,7,8-tetrahydroisochromene
CID 24870587
(3E)-9-methoxy-4-(2-methoxyethoxy)-2,6-dimethyl-5-methylidenedeca-1,3-diene
CID 145122200

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-1-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]cyclohexa-1,3-diene?
The IUPAC name of 4,5-dimethoxy-1-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]cyclohexa-1,3-diene (CID 163690541) is 4,5-dimethoxy-1-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]cyclohexa-1,3-diene.
What is the SMILES notation for 4,5-dimethoxy-1-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]cyclohexa-1,3-diene?
The canonical SMILES for 4,5-dimethoxy-1-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]cyclohexa-1,3-diene is COC1=CC=C(CCO[C@@H]2CCCC[C@@H]2C)CC1OC.
What is the InChIKey of 4,5-dimethoxy-1-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]cyclohexa-1,3-diene?
The InChIKey is JSPLUJASDOZPAQ-GZJFXKPMSA-N. The full InChI is InChI=1S/C17H28O3/c1-13-6-4-5-7-15(13)20-11-10-14-8-9-16(18-2)17(12-14)19-3/h8-9,13,15,17H,4-7,10-12H2,1-3H3/t13-,15+,17?/m0/s1.
What are the key properties of 4,5-dimethoxy-1-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]cyclohexa-1,3-diene?
4,5-dimethoxy-1-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]cyclohexa-1,3-diene has a molecular weight of 280.41 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-1-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]cyclohexa-1,3-diene is sourced from PubChem (CID 163690541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).