heptane;methane;2-(6-methylnaphthalen-2-yl)ethyl acetate

C25H44O2 — CID 160532911

IUPACheptane;methane;2-(6-methylnaphthalen-2-yl)ethyl acetate
SMILESC.C.C.CC(=O)OCCc1ccc2cc(C)ccc2c1.CCCCCCC
InChIInChI=1S/C15H16O2.C7H16.3CH4/c1-11-3-5-15-10-13(4-6-14(15)9-11)7-8-17-12(2)16;1-3-5-7-6-4-2;;;/h3-6,9-10H,7-8H2,1-2H3;3-7H2,1-2H3;3*1H4
InChIKeyQVTZNVMMAAEYRH-UHFFFAOYSA-N
MW376.63 g/mol
LogP8.14
Rot. Bonds7

About heptane;methane;2-(6-methylnaphthalen-2-yl)ethyl acetate

heptane;methane;2-(6-methylnaphthalen-2-yl)ethyl acetate (PubChem CID 160532911) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is heptane;methane;2-(6-methylnaphthalen-2-yl)ethyl acetate.

Molecular Properties

Compound Nameheptane;methane;2-(6-methylnaphthalen-2-yl)ethyl acetate
PubChem CID160532911
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Nameheptane;methane;2-(6-methylnaphthalen-2-yl)ethyl acetate
SMILESC.C.C.CC(=O)OCCc1ccc2cc(C)ccc2c1.CCCCCCC
InChIInChI=1S/C15H16O2.C7H16.3CH4/c1-11-3-5-15-10-13(4-6-14(15)9-11)7-8-17-12(2)16;1-3-5-7-6-4-2;;;/h3-6,9-10H,7-8H2,1-2H3;3-7H2,1-2H3;3*1H4
InChIKeyQVTZNVMMAAEYRH-UHFFFAOYSA-N
XLogP8.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 58.14
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

9-(6-methylnaphthalen-2-yl)nonyl acetate
CID 171920221
2-(4-butylphenyl)ethyl acetate
CID 91655434
3-acetyloxypropyl 4-(4-methoxybutoxy)benzoate;3-acetyloxypropyl 4-(2-methoxyethoxy)benzoate;3-acetyloxypropyl 4-(6-methoxyhexoxy)benzoate;2-butoxy-6-methylnaphthalene;2,6-dimethylnaphthalene;2-ethyl-6-methylnaphthalene;2-heptoxy-6-(2-methoxyethoxy)naphthalene;2-heptoxy-6-methylnaphthalene;2-hexoxy-6-methylnaphthalene;2-(4-methoxybutoxy)-6-propoxynaphthalene;2-(2-methoxyethoxy)-6-pentoxynaphthalene;2-(2-methoxyethoxy)-6-propoxynaphthalene;2-methyl-6-pentoxynaphthalene;2-methyl-6-propoxynaphthalene;2-methyl-6-propylnaphthalene
CID 159354455
(6-octylnaphthalen-2-yl) acetate
CID 23026286
4-naphthalen-2-ylbutyl nonyl carbonate
CID 102088379
2-acetyloxyethyl acetate;hexane
CID 137406148
heptyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 59089567
2-(butoxymethyl)-6-methylnaphthalene
CID 58718918
2-methyl-6-(4-octylphenyl)naphthalene
CID 59917182
4-(6-methylnaphthalen-2-yl)butanehydrazide
CID 116843668
2-methyl-7-propylnaphthalene
CID 59912073
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015

Frequently Asked Questions

What is the IUPAC name of heptane;methane;2-(6-methylnaphthalen-2-yl)ethyl acetate?
The IUPAC name of heptane;methane;2-(6-methylnaphthalen-2-yl)ethyl acetate (CID 160532911) is heptane;methane;2-(6-methylnaphthalen-2-yl)ethyl acetate.
What is the SMILES notation for heptane;methane;2-(6-methylnaphthalen-2-yl)ethyl acetate?
The canonical SMILES for heptane;methane;2-(6-methylnaphthalen-2-yl)ethyl acetate is C.C.C.CC(=O)OCCc1ccc2cc(C)ccc2c1.CCCCCCC.
What is the InChIKey of heptane;methane;2-(6-methylnaphthalen-2-yl)ethyl acetate?
The InChIKey is QVTZNVMMAAEYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2.C7H16.3CH4/c1-11-3-5-15-10-13(4-6-14(15)9-11)7-8-17-12(2)16;1-3-5-7-6-4-2;;;/h3-6,9-10H,7-8H2,1-2H3;3-7H2,1-2H3;3*1H4.
What are the key properties of heptane;methane;2-(6-methylnaphthalen-2-yl)ethyl acetate?
heptane;methane;2-(6-methylnaphthalen-2-yl)ethyl acetate has a molecular weight of 376.63 g/mol, XLogP of 8.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;methane;2-(6-methylnaphthalen-2-yl)ethyl acetate is sourced from PubChem (CID 160532911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).