hexan-3-yloxymethylbenzene

C13H20O — CID 20782034

IUPAChexan-3-yloxymethylbenzene
SMILESCCCC(CC)OCc1ccccc1
InChIInChI=1S/C13H20O/c1-3-8-13(4-2)14-11-12-9-6-5-7-10-12/h5-7,9-10,13H,3-4,8,11H2,1-2H3
InChIKeyNTNKBDOZRONCTC-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.78
Rot. Bonds6

About hexan-3-yloxymethylbenzene

hexan-3-yloxymethylbenzene (PubChem CID 20782034) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is hexan-3-yloxymethylbenzene.

Molecular Properties

Compound Namehexan-3-yloxymethylbenzene
PubChem CID20782034
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Namehexan-3-yloxymethylbenzene
SMILESCCCC(CC)OCc1ccccc1
InChIInChI=1S/C13H20O/c1-3-8-13(4-2)14-11-12-9-6-5-7-10-12/h5-7,9-10,13H,3-4,8,11H2,1-2H3
InChIKeyNTNKBDOZRONCTC-UHFFFAOYSA-N
XLogP3.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-3-phenylmethoxypentan-1-ol
CID 130841649
3-phenylmethoxypentane-1-thiol
CID 21429433
6-phenylmethoxyoctan-3-one
CID 163975632
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
butan-2-yloxymethylbenzene;ethane
CID 161043537
2-phenylmethoxy-N-propan-2-ylbutan-1-amine
CID 62446151
2-hydroxy-16-phenylmethoxyoctadecanoic acid
CID 101300485
2-hydroxy-15-phenylmethoxyoctadecanoic acid
CID 101300451
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
1-methyl-4-(1-phenylmethoxyethyl)benzene
CID 135034119
4-phenylmethoxynonadecan-1-ol
CID 15735676
1-(1-propan-2-ylcyclopropyl)butan-2-yloxymethylbenzene
CID 91011115

Frequently Asked Questions

What is the IUPAC name of hexan-3-yloxymethylbenzene?
The IUPAC name of hexan-3-yloxymethylbenzene (CID 20782034) is hexan-3-yloxymethylbenzene.
What is the SMILES notation for hexan-3-yloxymethylbenzene?
The canonical SMILES for hexan-3-yloxymethylbenzene is CCCC(CC)OCc1ccccc1.
What is the InChIKey of hexan-3-yloxymethylbenzene?
The InChIKey is NTNKBDOZRONCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-3-8-13(4-2)14-11-12-9-6-5-7-10-12/h5-7,9-10,13H,3-4,8,11H2,1-2H3.
What are the key properties of hexan-3-yloxymethylbenzene?
hexan-3-yloxymethylbenzene has a molecular weight of 192.30 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yloxymethylbenzene is sourced from PubChem (CID 20782034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).