(1-chloro-3,3,4-trimethylpent-1-en-2-yl)oxybenzene

C14H19ClO — CID 54514707

IUPAC(1-chloro-3,3,4-trimethylpent-1-en-2-yl)oxybenzene
SMILESCC(C)C(C)(C)C(=CCl)Oc1ccccc1
InChIInChI=1S/C14H19ClO/c1-11(2)14(3,4)13(10-15)16-12-8-6-5-7-9-12/h5-11H,1-4H3
InChIKeyYLPGGOVAJRZHGV-UHFFFAOYSA-N
MW238.76 g/mol
LogP4.83
Rot. Bonds4

About (1-chloro-3,3,4-trimethylpent-1-en-2-yl)oxybenzene

(1-chloro-3,3,4-trimethylpent-1-en-2-yl)oxybenzene (PubChem CID 54514707) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is (1-chloro-3,3,4-trimethylpent-1-en-2-yl)oxybenzene.

Molecular Properties

Compound Name(1-chloro-3,3,4-trimethylpent-1-en-2-yl)oxybenzene
PubChem CID54514707
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name(1-chloro-3,3,4-trimethylpent-1-en-2-yl)oxybenzene
SMILESCC(C)C(C)(C)C(=CCl)Oc1ccccc1
InChIInChI=1S/C14H19ClO/c1-11(2)14(3,4)13(10-15)16-12-8-6-5-7-9-12/h5-11H,1-4H3
InChIKeyYLPGGOVAJRZHGV-UHFFFAOYSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-chloroprop-1-en-2-yloxybenzene
CID 525301
tert-butyl (2S)-2-phenoxycarbonyloxypropanoate
CID 177161092
phenyl 2,2,4-trimethyl-3-oxopentanoate
CID 11310865
(E)-1-phenoxyprop-1-en-1-ol
CID 21243991
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
3-chloro-2-phenoxybutan-2-ol
CID 154389199
phenyl (Z)-3-chloro-2-fluoroprop-2-enoate
CID 102446319
2,3-dimethyl-1-phenoxybutan-2-ol
CID 114447731
methyl 2,3-dimethyl-2-(phenoxycarbonylamino)butanoate
CID 174910098
1,2,2-trichloro-2-phenoxyethanol
CID 70373025
phenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate
CID 15073140
(4-methylphenyl) 2,2,3-trimethylbutanoate
CID 143509662

Frequently Asked Questions

What is the IUPAC name of (1-chloro-3,3,4-trimethylpent-1-en-2-yl)oxybenzene?
The IUPAC name of (1-chloro-3,3,4-trimethylpent-1-en-2-yl)oxybenzene (CID 54514707) is (1-chloro-3,3,4-trimethylpent-1-en-2-yl)oxybenzene.
What is the SMILES notation for (1-chloro-3,3,4-trimethylpent-1-en-2-yl)oxybenzene?
The canonical SMILES for (1-chloro-3,3,4-trimethylpent-1-en-2-yl)oxybenzene is CC(C)C(C)(C)C(=CCl)Oc1ccccc1.
What is the InChIKey of (1-chloro-3,3,4-trimethylpent-1-en-2-yl)oxybenzene?
The InChIKey is YLPGGOVAJRZHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-11(2)14(3,4)13(10-15)16-12-8-6-5-7-9-12/h5-11H,1-4H3.
What are the key properties of (1-chloro-3,3,4-trimethylpent-1-en-2-yl)oxybenzene?
(1-chloro-3,3,4-trimethylpent-1-en-2-yl)oxybenzene has a molecular weight of 238.76 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-3,3,4-trimethylpent-1-en-2-yl)oxybenzene is sourced from PubChem (CID 54514707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).