methyl 3,4-dimethyl-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate;molecular hydrogen

C14H22O2 — CID 154666844

IUPACmethyl 3,4-dimethyl-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate;molecular hydrogen
SMILESCOC(=O)C1=CC(C)C(C)C2=C1CCCC2.[H][H]
InChIInChI=1S/C14H20O2.H2/c1-9-8-13(14(15)16-3)12-7-5-4-6-11(12)10(9)2;/h8-10H,4-7H2,1-3H3;1H
InChIKeyVEDUCTBOHGSSDA-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.49
Rot. Bonds1

About methyl 3,4-dimethyl-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate;molecular hydrogen

methyl 3,4-dimethyl-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate;molecular hydrogen (PubChem CID 154666844) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is methyl 3,4-dimethyl-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Namemethyl 3,4-dimethyl-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate;molecular hydrogen
PubChem CID154666844
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Namemethyl 3,4-dimethyl-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate;molecular hydrogen
SMILESCOC(=O)C1=CC(C)C(C)C2=C1CCCC2.[H][H]
InChIInChI=1S/C14H20O2.H2/c1-9-8-13(14(15)16-3)12-7-5-4-6-11(12)10(9)2;/h8-10H,4-7H2,1-3H3;1H
InChIKeyVEDUCTBOHGSSDA-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 3,4-dimethyl-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate;molecular hydrogen with MolForge

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Related Compounds

(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
Methyl 4-(prop-1-en-2-yl)cyclohex-1-enecarboxylate
CID 4453437
Juvabione
CID 442381
Methyl (4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate
CID 14159029
NCGC00380444-01_C16H20O3_2-Naphthaleneacetic acid, 1,2,3,7,8,8a-hexahydro-8,8a-dimethyl-alpha-methylene-7-oxo-, methyl ester, (2R,8R,8aR)-
CID 15699298
methyl (2E,4E,6E)-7-[(1S,4aS,8aR)-2-acetyl-3,6-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoate
CID 168297234
methyl (3aR,7aR)-2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate
CID 44419534
methyl (4R)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate
CID 10923485
methyl (4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylate
CID 15558822
Dehydrojuvabione
CID 85259
(5S,8R)-5-methyl-8-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 171354618

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dimethyl-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate;molecular hydrogen?
The IUPAC name of methyl 3,4-dimethyl-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate;molecular hydrogen (CID 154666844) is methyl 3,4-dimethyl-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate;molecular hydrogen.
What is the SMILES notation for methyl 3,4-dimethyl-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate;molecular hydrogen?
The canonical SMILES for methyl 3,4-dimethyl-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate;molecular hydrogen is COC(=O)C1=CC(C)C(C)C2=C1CCCC2.[H][H].
What is the InChIKey of methyl 3,4-dimethyl-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate;molecular hydrogen?
The InChIKey is VEDUCTBOHGSSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.H2/c1-9-8-13(14(15)16-3)12-7-5-4-6-11(12)10(9)2;/h8-10H,4-7H2,1-3H3;1H.
What are the key properties of methyl 3,4-dimethyl-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate;molecular hydrogen?
methyl 3,4-dimethyl-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate;molecular hydrogen has a molecular weight of 222.33 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dimethyl-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 154666844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).