methyl (3R,6R)-6-methyl-3-prop-1-en-2-ylcyclohexene-1-carboxylate

C12H18O2 — CID 164669654

IUPACmethyl (3R,6R)-6-methyl-3-prop-1-en-2-ylcyclohexene-1-carboxylate
SMILESC=C(C)[C@H]1C=C(C(=O)OC)[C@H](C)CC1
InChIInChI=1S/C12H18O2/c1-8(2)10-6-5-9(3)11(7-10)12(13)14-4/h7,9-10H,1,5-6H2,2-4H3/t9-,10-/m1/s1
InChIKeySGGNSLFNVICQOG-NXEZZACHSA-N
MW194.27 g/mol
LogP2.71
Rot. Bonds2

About methyl (3R,6R)-6-methyl-3-prop-1-en-2-ylcyclohexene-1-carboxylate

methyl (3R,6R)-6-methyl-3-prop-1-en-2-ylcyclohexene-1-carboxylate (PubChem CID 164669654) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl (3R,6R)-6-methyl-3-prop-1-en-2-ylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6R)-6-methyl-3-prop-1-en-2-ylcyclohexene-1-carboxylate
PubChem CID164669654
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl (3R,6R)-6-methyl-3-prop-1-en-2-ylcyclohexene-1-carboxylate
SMILESC=C(C)[C@H]1C=C(C(=O)OC)[C@H](C)CC1
InChIInChI=1S/C12H18O2/c1-8(2)10-6-5-9(3)11(7-10)12(13)14-4/h7,9-10H,1,5-6H2,2-4H3/t9-,10-/m1/s1
InChIKeySGGNSLFNVICQOG-NXEZZACHSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053
Sedanolide
CID 5018391
MKN-003a
CID 11075054
Phytyl laurate
CID 24837746
1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
Neocnidilide
CID 3083857
Carvyl palmitate
CID 73425517
Methyl isocostate
CID 14756392
Methyl Tetrahydrosarcoate
CID 44445649
(-)-Juvabione
CID 86634
Dehydronepetalactone
CID 528332
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6R)-6-methyl-3-prop-1-en-2-ylcyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,6R)-6-methyl-3-prop-1-en-2-ylcyclohexene-1-carboxylate (CID 164669654) is methyl (3R,6R)-6-methyl-3-prop-1-en-2-ylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,6R)-6-methyl-3-prop-1-en-2-ylcyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,6R)-6-methyl-3-prop-1-en-2-ylcyclohexene-1-carboxylate is C=C(C)[C@H]1C=C(C(=O)OC)[C@H](C)CC1.
What is the InChIKey of methyl (3R,6R)-6-methyl-3-prop-1-en-2-ylcyclohexene-1-carboxylate?
The InChIKey is SGGNSLFNVICQOG-NXEZZACHSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(2)10-6-5-9(3)11(7-10)12(13)14-4/h7,9-10H,1,5-6H2,2-4H3/t9-,10-/m1/s1.
What are the key properties of methyl (3R,6R)-6-methyl-3-prop-1-en-2-ylcyclohexene-1-carboxylate?
methyl (3R,6R)-6-methyl-3-prop-1-en-2-ylcyclohexene-1-carboxylate has a molecular weight of 194.27 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6R)-6-methyl-3-prop-1-en-2-ylcyclohexene-1-carboxylate is sourced from PubChem (CID 164669654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).