1-[(1S)-1-butoxyethyl]-4-methoxybenzene

C13H20O2 — CID 102525034

IUPAC1-[(1S)-1-butoxyethyl]-4-methoxybenzene
SMILESCCCCO[C@@H](C)c1ccc(OC)cc1
InChIInChI=1S/C13H20O2/c1-4-5-10-15-11(2)12-6-8-13(14-3)9-7-12/h6-9,11H,4-5,10H2,1-3H3/t11-/m0/s1
InChIKeyKWVAFGJUJIHKQQ-NSHDSACASA-N
MW208.30 g/mol
LogP3.57
Rot. Bonds6

About 1-[(1S)-1-butoxyethyl]-4-methoxybenzene

1-[(1S)-1-butoxyethyl]-4-methoxybenzene (PubChem CID 102525034) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[(1S)-1-butoxyethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(1S)-1-butoxyethyl]-4-methoxybenzene
PubChem CID102525034
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-[(1S)-1-butoxyethyl]-4-methoxybenzene
SMILESCCCCO[C@@H](C)c1ccc(OC)cc1
InChIInChI=1S/C13H20O2/c1-4-5-10-15-11(2)12-6-8-13(14-3)9-7-12/h6-9,11H,4-5,10H2,1-3H3/t11-/m0/s1
InChIKeyKWVAFGJUJIHKQQ-NSHDSACASA-N
XLogP3.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.57
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

1-[1-(3-chloropropoxy)ethyl]-4-methoxybenzene
CID 86112435
1-(1-hexoxyethyl)-4-[2-(4-methoxyphenyl)phenyl]benzene
CID 139694055
1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene
CID 139693544
1-butoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene
CID 139693996
1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene
CID 139693575
1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene
CID 139693522
1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene
CID 139694022
1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene
CID 139693934
1-(1-decoxyethyl)-4-(4-tetradecoxyphenyl)benzene
CID 139694062
1-(1-pentoxyethyl)-4-(4-tridecoxyphenyl)benzene
CID 139693623
1-(1-butoxyethyl)-4-(4-heptoxyphenyl)benzene
CID 139693505
1-heptoxy-4-[4-(1-tridecoxyethyl)phenyl]benzene
CID 139694064

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-butoxyethyl]-4-methoxybenzene?
The IUPAC name of 1-[(1S)-1-butoxyethyl]-4-methoxybenzene (CID 102525034) is 1-[(1S)-1-butoxyethyl]-4-methoxybenzene.
What is the SMILES notation for 1-[(1S)-1-butoxyethyl]-4-methoxybenzene?
The canonical SMILES for 1-[(1S)-1-butoxyethyl]-4-methoxybenzene is CCCCO[C@@H](C)c1ccc(OC)cc1.
What is the InChIKey of 1-[(1S)-1-butoxyethyl]-4-methoxybenzene?
The InChIKey is KWVAFGJUJIHKQQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H20O2/c1-4-5-10-15-11(2)12-6-8-13(14-3)9-7-12/h6-9,11H,4-5,10H2,1-3H3/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-butoxyethyl]-4-methoxybenzene?
1-[(1S)-1-butoxyethyl]-4-methoxybenzene has a molecular weight of 208.30 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-butoxyethyl]-4-methoxybenzene is sourced from PubChem (CID 102525034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).