methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate

C19H28O2 — CID 58719130

IUPACmethyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCCCC1CCc2cc(C(=O)OC)ccc2C1
InChIInChI=1S/C19H28O2/c1-3-4-5-6-7-8-15-9-10-17-14-18(19(20)21-2)12-11-16(17)13-15/h11-12,14-15H,3-10,13H2,1-2H3
InChIKeyNZAHROAQGMYDQL-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.94
Rot. Bonds7

About methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate

methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 58719130) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID58719130
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Namemethyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCCCC1CCc2cc(C(=O)OC)ccc2C1
InChIInChI=1S/C19H28O2/c1-3-4-5-6-7-8-15-9-10-17-14-18(19(20)21-2)12-11-16(17)13-15/h11-12,14-15H,3-10,13H2,1-2H3
InChIKeyNZAHROAQGMYDQL-UHFFFAOYSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-decyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 139896307
(4-cyanocyclohexyl) 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 57203701
methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 139693266
6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 139877548
[4-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] hexanoate
CID 20500685
6-methoxycarbonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 71383857
ethyl 6-(aminomethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride
CID 19386072
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 14298811
2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500404
6-(4-ethoxyphenyl)-2-octyl-1,2,3,4-tetrahydronaphthalene
CID 20500248
[4-(6-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl] octanoate
CID 20500099

Frequently Asked Questions

What is the IUPAC name of methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 58719130) is methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate is CCCCCCCC1CCc2cc(C(=O)OC)ccc2C1.
What is the InChIKey of methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is NZAHROAQGMYDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-3-4-5-6-7-8-15-9-10-17-14-18(19(20)21-2)12-11-16(17)13-15/h11-12,14-15H,3-10,13H2,1-2H3.
What are the key properties of methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 288.43 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 58719130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).