1-chloro-3-[(1R,6R)-3,4,6-trimethylcyclohex-3-en-1-yl]oxybenzene

C15H19ClO — CID 100931970

IUPAC1-chloro-3-[(1R,6R)-3,4,6-trimethylcyclohex-3-en-1-yl]oxybenzene
SMILESCC1=C(C)C[C@@H](Oc2cccc(Cl)c2)[C@H](C)C1
InChIInChI=1S/C15H19ClO/c1-10-7-12(3)15(8-11(10)2)17-14-6-4-5-13(16)9-14/h4-6,9,12,15H,7-8H2,1-3H3/t12-,15-/m1/s1
InChIKeySOUQDVTVINZZAL-IUODEOHRSA-N
MW250.77 g/mol
LogP4.85
Rot. Bonds2

About 1-chloro-3-[(1R,6R)-3,4,6-trimethylcyclohex-3-en-1-yl]oxybenzene

1-chloro-3-[(1R,6R)-3,4,6-trimethylcyclohex-3-en-1-yl]oxybenzene (PubChem CID 100931970) has the molecular formula C15H19ClO and a molecular weight of 250.77 g/mol. Its IUPAC name is 1-chloro-3-[(1R,6R)-3,4,6-trimethylcyclohex-3-en-1-yl]oxybenzene.

Molecular Properties

Compound Name1-chloro-3-[(1R,6R)-3,4,6-trimethylcyclohex-3-en-1-yl]oxybenzene
PubChem CID100931970
Molecular FormulaC15H19ClO
Molecular Weight250.77 g/mol
Exact Mass250.11
IUPAC Name1-chloro-3-[(1R,6R)-3,4,6-trimethylcyclohex-3-en-1-yl]oxybenzene
SMILESCC1=C(C)C[C@@H](Oc2cccc(Cl)c2)[C@H](C)C1
InChIInChI=1S/C15H19ClO/c1-10-7-12(3)15(8-11(10)2)17-14-6-4-5-13(16)9-14/h4-6,9,12,15H,7-8H2,1-3H3/t12-,15-/m1/s1
InChIKeySOUQDVTVINZZAL-IUODEOHRSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 60880666
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1-chloro-3-(3-chloro-2-propoxycyclobutyl)oxybenzene
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(3S,4S)-4-(3-chlorophenoxy)-1-methyl-3-phenylpiperidine
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(3R,4S)-4-(3-chlorophenoxy)-1-methyl-3-phenylpiperidine
CID 12788471
4-(3-chlorophenoxy)piperidin-1-ium chloride
CID 68534851
4-(3-chlorophenoxy)-2,2-dimethylpyrrolidine
CID 116821052
2-(3-chlorophenoxy)-4,6-dimethylpyrimidine
CID 171984782
1-chloro-3-(3-methylphenoxy)benzene;ethane
CID 153343625

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(1R,6R)-3,4,6-trimethylcyclohex-3-en-1-yl]oxybenzene?
The IUPAC name of 1-chloro-3-[(1R,6R)-3,4,6-trimethylcyclohex-3-en-1-yl]oxybenzene (CID 100931970) is 1-chloro-3-[(1R,6R)-3,4,6-trimethylcyclohex-3-en-1-yl]oxybenzene.
What is the SMILES notation for 1-chloro-3-[(1R,6R)-3,4,6-trimethylcyclohex-3-en-1-yl]oxybenzene?
The canonical SMILES for 1-chloro-3-[(1R,6R)-3,4,6-trimethylcyclohex-3-en-1-yl]oxybenzene is CC1=C(C)C[C@@H](Oc2cccc(Cl)c2)[C@H](C)C1.
What is the InChIKey of 1-chloro-3-[(1R,6R)-3,4,6-trimethylcyclohex-3-en-1-yl]oxybenzene?
The InChIKey is SOUQDVTVINZZAL-IUODEOHRSA-N. The full InChI is InChI=1S/C15H19ClO/c1-10-7-12(3)15(8-11(10)2)17-14-6-4-5-13(16)9-14/h4-6,9,12,15H,7-8H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of 1-chloro-3-[(1R,6R)-3,4,6-trimethylcyclohex-3-en-1-yl]oxybenzene?
1-chloro-3-[(1R,6R)-3,4,6-trimethylcyclohex-3-en-1-yl]oxybenzene has a molecular weight of 250.77 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(1R,6R)-3,4,6-trimethylcyclohex-3-en-1-yl]oxybenzene is sourced from PubChem (CID 100931970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).