methyl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate

C18H30O2 — CID 123717519

IUPACmethyl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(C(CC(C)(C)C)C(C)(C)C)=CCC1
InChIInChI=1S/C18H30O2/c1-17(2,3)12-15(18(4,5)6)13-9-8-10-14(11-13)16(19)20-7/h9,11,15H,8,10,12H2,1-7H3
InChIKeyHWZWVCREMMSJIJ-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.90
Rot. Bonds3

About methyl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate

methyl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 123717519) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is methyl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID123717519
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Namemethyl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(C(CC(C)(C)C)C(C)(C)C)=CCC1
InChIInChI=1S/C18H30O2/c1-17(2,3)12-15(18(4,5)6)13-9-8-10-14(11-13)16(19)20-7/h9,11,15H,8,10,12H2,1-7H3
InChIKeyHWZWVCREMMSJIJ-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 118201
Heteranthin
CID 16083083
1,3-Cyclohexadiene-1-carboxylic acid, 4,6,6-trimethyl-, ethyl ester
CID 68524240
methyl (1Z,3E,7E,11E)-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraene-1-carboxylate
CID 71770297
6-Methyl-3-cyclohexenylmethyl 2-ethyl-2-hexenoate
CID 260975
methyl (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylate
CID 155537915
methyl (1Z,5E,8R,11E)-5,11-dimethyl-8-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,11-triene-1-carboxylate
CID 162850090
methyl (2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]penta-2,4-dienoate
CID 162886614
methyl (1E,4R,7E,11E)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-triene-1-carboxylate
CID 162896202
methyl (2Z,4E)-3-methyl-5-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]penta-2,4-dienoate
CID 162955982
methyl (E)-2-methyl-5-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]pent-2-enoate
CID 163016360
methyl (1E,4R,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylate
CID 163026880

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate (CID 123717519) is methyl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC(C(CC(C)(C)C)C(C)(C)C)=CCC1.
What is the InChIKey of methyl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is HWZWVCREMMSJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-17(2,3)12-15(18(4,5)6)13-9-8-10-14(11-13)16(19)20-7/h9,11,15H,8,10,12H2,1-7H3.
What are the key properties of methyl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate?
methyl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 278.44 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 123717519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).