(3S,4S)-2-ethenyl-4-methoxy-3-(methoxymethyl)-1,3-dimethylcyclohexene

C13H22O2 — CID 11789061

IUPAC(3S,4S)-2-ethenyl-4-methoxy-3-(methoxymethyl)-1,3-dimethylcyclohexene
SMILESC=CC1=C(C)CC[C@H](OC)[C@]1(C)COC
InChIInChI=1S/C13H22O2/c1-6-11-10(2)7-8-12(15-5)13(11,3)9-14-4/h6,12H,1,7-9H2,2-5H3/t12-,13+/m0/s1
InChIKeyBAVBBPPMYPWEID-QWHCGFSZSA-N
MW210.32 g/mol
LogP2.95
Rot. Bonds4

About (3S,4S)-2-ethenyl-4-methoxy-3-(methoxymethyl)-1,3-dimethylcyclohexene

(3S,4S)-2-ethenyl-4-methoxy-3-(methoxymethyl)-1,3-dimethylcyclohexene (PubChem CID 11789061) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (3S,4S)-2-ethenyl-4-methoxy-3-(methoxymethyl)-1,3-dimethylcyclohexene.

Molecular Properties

Compound Name(3S,4S)-2-ethenyl-4-methoxy-3-(methoxymethyl)-1,3-dimethylcyclohexene
PubChem CID11789061
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(3S,4S)-2-ethenyl-4-methoxy-3-(methoxymethyl)-1,3-dimethylcyclohexene
SMILESC=CC1=C(C)CC[C@H](OC)[C@]1(C)COC
InChIInChI=1S/C13H22O2/c1-6-11-10(2)7-8-12(15-5)13(11,3)9-14-4/h6,12H,1,7-9H2,2-5H3/t12-,13+/m0/s1
InChIKeyBAVBBPPMYPWEID-QWHCGFSZSA-N
XLogP2.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-methoxy-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,3,3-trimethylcyclohexene
CID 59679773
3-Ethenylidene-5,5-bis(methoxymethyl)-1-methyl-2-propan-2-ylcyclohexene
CID 101726768
5,5-Bis(methoxymethyl)-1,7-dimethyl-2,4,5,6-tetrahydro-1H-indene
CID 71367517
5,5-Bis(methoxymethyl)-1-methyl-3-methylidene-2-prop-1-en-2-ylcyclohexene
CID 102149760
5-Ethenyl-3,3-bis(methoxymethyl)-1-methylcyclohexene
CID 135060488
4,4-Bis(methoxymethyl)-6-methylidene-1-prop-1-en-2-ylcyclohexene
CID 12104346
(1S)-5,5-bis(methoxymethyl)-1,7-dimethyl-1,2,4,6-tetrahydroindene
CID 12104347
5,5-Bis(methoxymethyl)-1-methyl-2-propan-2-yl-3-prop-1-enylidenecyclohexene
CID 101726765
2-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-5-methoxy-1,3,3-trimethylcyclohexene
CID 20701554
1,1-Bis(methoxymethyl)-4,5,6,7-tetrahydroindene
CID 22140499
1,1-Bis(methoxymethyl)-4,7-dimethyl-4,5,6,7-tetrahydroindene
CID 22140514
(3Z,5S,7S,9S,11Z,13S)-6,8,14-trimethoxy-5,7,9,11,13,15-hexamethylhexadeca-1,3,11-triene
CID 59958292

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-ethenyl-4-methoxy-3-(methoxymethyl)-1,3-dimethylcyclohexene?
The IUPAC name of (3S,4S)-2-ethenyl-4-methoxy-3-(methoxymethyl)-1,3-dimethylcyclohexene (CID 11789061) is (3S,4S)-2-ethenyl-4-methoxy-3-(methoxymethyl)-1,3-dimethylcyclohexene.
What is the SMILES notation for (3S,4S)-2-ethenyl-4-methoxy-3-(methoxymethyl)-1,3-dimethylcyclohexene?
The canonical SMILES for (3S,4S)-2-ethenyl-4-methoxy-3-(methoxymethyl)-1,3-dimethylcyclohexene is C=CC1=C(C)CC[C@H](OC)[C@]1(C)COC.
What is the InChIKey of (3S,4S)-2-ethenyl-4-methoxy-3-(methoxymethyl)-1,3-dimethylcyclohexene?
The InChIKey is BAVBBPPMYPWEID-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H22O2/c1-6-11-10(2)7-8-12(15-5)13(11,3)9-14-4/h6,12H,1,7-9H2,2-5H3/t12-,13+/m0/s1.
What are the key properties of (3S,4S)-2-ethenyl-4-methoxy-3-(methoxymethyl)-1,3-dimethylcyclohexene?
(3S,4S)-2-ethenyl-4-methoxy-3-(methoxymethyl)-1,3-dimethylcyclohexene has a molecular weight of 210.32 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-ethenyl-4-methoxy-3-(methoxymethyl)-1,3-dimethylcyclohexene is sourced from PubChem (CID 11789061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).