benzoic acid;methoxymethylcyclohexane

C22H28O5 — CID 175415905

IUPACbenzoic acid;methoxymethylcyclohexane
SMILESCOCC1CCCCC1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C8H16O.2C7H6O2/c1-9-7-8-5-3-2-4-6-8;2*8-7(9)6-4-2-1-3-5-6/h8H,2-7H2,1H3;2*1-5H,(H,8,9)
InChIKeyHXBVLGWAUZSWBX-UHFFFAOYSA-N
MW372.46 g/mol
LogP4.98
Rot. Bonds4

About benzoic acid;methoxymethylcyclohexane

benzoic acid;methoxymethylcyclohexane (PubChem CID 175415905) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is benzoic acid;methoxymethylcyclohexane.

Molecular Properties

Compound Namebenzoic acid;methoxymethylcyclohexane
PubChem CID175415905
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Namebenzoic acid;methoxymethylcyclohexane
SMILESCOCC1CCCCC1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C8H16O.2C7H6O2/c1-9-7-8-5-3-2-4-6-8;2*8-7(9)6-4-2-1-3-5-6/h8H,2-7H2,1H3;2*1-5H,(H,8,9)
InChIKeyHXBVLGWAUZSWBX-UHFFFAOYSA-N
XLogP4.98
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(methoxymethyl)cyclohexyl]methoxy]benzoic acid
CID 71350280
3-(cyclooctylmethoxy)benzoic acid
CID 58347494
benzoic acid;methylcyclopentane
CID 68907828
1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 121091399
benzoic acid;N,N-dimethylcyclohexanamine
CID 173305474
azane;benzoic acid;carbamic acid;cyclohexanamine
CID 173025744
4-(cyclohexylmethoxy)-1-phenylbutan-1-one
CID 62382636
1-[3-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 90504984
N-(1-cyclohexyl-2-methoxypropan-2-yl)benzamide
CID 91004368
phenyl 4-(methoxymethyl)piperidine-1-carboxylate
CID 63999252
2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 63971544
3-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]benzoic acid
CID 63980183

Frequently Asked Questions

What is the IUPAC name of benzoic acid;methoxymethylcyclohexane?
The IUPAC name of benzoic acid;methoxymethylcyclohexane (CID 175415905) is benzoic acid;methoxymethylcyclohexane.
What is the SMILES notation for benzoic acid;methoxymethylcyclohexane?
The canonical SMILES for benzoic acid;methoxymethylcyclohexane is COCC1CCCCC1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;methoxymethylcyclohexane?
The InChIKey is HXBVLGWAUZSWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.2C7H6O2/c1-9-7-8-5-3-2-4-6-8;2*8-7(9)6-4-2-1-3-5-6/h8H,2-7H2,1H3;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;methoxymethylcyclohexane?
benzoic acid;methoxymethylcyclohexane has a molecular weight of 372.46 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;methoxymethylcyclohexane is sourced from PubChem (CID 175415905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).