[(2S)-2-[(1R)-2-(chloromethyl)-3-methylcyclopent-2-en-1-yl]propoxy]methylbenzene

C17H23ClO — CID 11437413

IUPAC[(2S)-2-[(1R)-2-(chloromethyl)-3-methylcyclopent-2-en-1-yl]propoxy]methylbenzene
SMILESCC1=C(CCl)[C@@H]([C@H](C)COCc2ccccc2)CC1
InChIInChI=1S/C17H23ClO/c1-13-8-9-16(17(13)10-18)14(2)11-19-12-15-6-4-3-5-7-15/h3-7,14,16H,8-12H2,1-2H3/t14-,16-/m1/s1
InChIKeyPNIVHTJFFXOGDU-GDBMZVCRSA-N
MW278.82 g/mol
LogP4.80
Rot. Bonds6

About [(2S)-2-[(1R)-2-(chloromethyl)-3-methylcyclopent-2-en-1-yl]propoxy]methylbenzene

[(2S)-2-[(1R)-2-(chloromethyl)-3-methylcyclopent-2-en-1-yl]propoxy]methylbenzene (PubChem CID 11437413) has the molecular formula C17H23ClO and a molecular weight of 278.82 g/mol. Its IUPAC name is [(2S)-2-[(1R)-2-(chloromethyl)-3-methylcyclopent-2-en-1-yl]propoxy]methylbenzene.

Molecular Properties

Compound Name[(2S)-2-[(1R)-2-(chloromethyl)-3-methylcyclopent-2-en-1-yl]propoxy]methylbenzene
PubChem CID11437413
Molecular FormulaC17H23ClO
Molecular Weight278.82 g/mol
Exact Mass278.14
IUPAC Name[(2S)-2-[(1R)-2-(chloromethyl)-3-methylcyclopent-2-en-1-yl]propoxy]methylbenzene
SMILESCC1=C(CCl)[C@@H]([C@H](C)COCc2ccccc2)CC1
InChIInChI=1S/C17H23ClO/c1-13-8-9-16(17(13)10-18)14(2)11-19-12-15-6-4-3-5-7-15/h3-7,14,16H,8-12H2,1-2H3/t14-,16-/m1/s1
InChIKeyPNIVHTJFFXOGDU-GDBMZVCRSA-N
XLogP4.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.82
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one
CID 10539288
(2S,3R)-3,5-dimethyl-2-[(2R)-1-phenylmethoxypropan-2-yl]-3,6-dihydro-2H-pyran-6-ol
CID 11807969
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
[(2S,3E)-2-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propoxy]methylbenzene
CID 101088231
1-(2-cyclopropylpropylamino)-3-phenylmethoxypropan-2-ol
CID 115591857
2-[(2-methylpropan-2-yl)oxy]propoxymethylbenzene
CID 122595271
dichloromethane;phenylmethoxymethylbenzene
CID 174530379
[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]methanol
CID 11140431
2,2-di(propan-2-yloxy)ethoxymethylbenzene
CID 102410390
(2R)-N,N-dimethyl-1-phenylmethoxypropan-2-amine
CID 165125005
CID 89311949
CID 89311949
[2-(chloromethylsulfanyl)-3-phenylmethoxypropoxy]methylbenzene
CID 15612776

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R)-2-(chloromethyl)-3-methylcyclopent-2-en-1-yl]propoxy]methylbenzene?
The IUPAC name of [(2S)-2-[(1R)-2-(chloromethyl)-3-methylcyclopent-2-en-1-yl]propoxy]methylbenzene (CID 11437413) is [(2S)-2-[(1R)-2-(chloromethyl)-3-methylcyclopent-2-en-1-yl]propoxy]methylbenzene.
What is the SMILES notation for [(2S)-2-[(1R)-2-(chloromethyl)-3-methylcyclopent-2-en-1-yl]propoxy]methylbenzene?
The canonical SMILES for [(2S)-2-[(1R)-2-(chloromethyl)-3-methylcyclopent-2-en-1-yl]propoxy]methylbenzene is CC1=C(CCl)[C@@H]([C@H](C)COCc2ccccc2)CC1.
What is the InChIKey of [(2S)-2-[(1R)-2-(chloromethyl)-3-methylcyclopent-2-en-1-yl]propoxy]methylbenzene?
The InChIKey is PNIVHTJFFXOGDU-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H23ClO/c1-13-8-9-16(17(13)10-18)14(2)11-19-12-15-6-4-3-5-7-15/h3-7,14,16H,8-12H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of [(2S)-2-[(1R)-2-(chloromethyl)-3-methylcyclopent-2-en-1-yl]propoxy]methylbenzene?
[(2S)-2-[(1R)-2-(chloromethyl)-3-methylcyclopent-2-en-1-yl]propoxy]methylbenzene has a molecular weight of 278.82 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R)-2-(chloromethyl)-3-methylcyclopent-2-en-1-yl]propoxy]methylbenzene is sourced from PubChem (CID 11437413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).