1-chloro-2-hex-1-ynyl-3,4-dimethoxybenzene

C14H17ClO2 — CID 135074648

IUPAC1-chloro-2-hex-1-ynyl-3,4-dimethoxybenzene
SMILESCCCCC#Cc1c(Cl)ccc(OC)c1OC
InChIInChI=1S/C14H17ClO2/c1-4-5-6-7-8-11-12(15)9-10-13(16-2)14(11)17-3/h9-10H,4-6H2,1-3H3
InChIKeyOUODZHFAUIRWHK-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.90
Rot. Bonds4

About 1-chloro-2-hex-1-ynyl-3,4-dimethoxybenzene

1-chloro-2-hex-1-ynyl-3,4-dimethoxybenzene (PubChem CID 135074648) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is 1-chloro-2-hex-1-ynyl-3,4-dimethoxybenzene.

Molecular Properties

Compound Name1-chloro-2-hex-1-ynyl-3,4-dimethoxybenzene
PubChem CID135074648
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name1-chloro-2-hex-1-ynyl-3,4-dimethoxybenzene
SMILESCCCCC#Cc1c(Cl)ccc(OC)c1OC
InChIInChI=1S/C14H17ClO2/c1-4-5-6-7-8-11-12(15)9-10-13(16-2)14(11)17-3/h9-10H,4-6H2,1-3H3
InChIKeyOUODZHFAUIRWHK-UHFFFAOYSA-N
XLogP3.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-(5-chloropent-1-ynyl)-3-methoxybenzene
CID 131187600
1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-methoxybenzene
CID 14968125
2-hex-1-ynyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene
CID 10828230
methyl 2-hex-1-ynyl-3-methoxybenzoate
CID 22319715
4-(2-chloro-6-methoxyphenyl)but-3-yn-1-ol
CID 130609909
6-chloro-8-hex-1-ynyl-7-methoxy-2-methyl-3,4-dihydro-2H-chromene
CID 15129435
8-chloro-3-(5-ethoxypent-1-ynyl)-2,4,7-trimethoxyquinoline
CID 10155643
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
4-fluoro-1-methoxy-2-oct-1-ynylbenzene
CID 146003413
1-hepta-1,6-diynyl-2-methoxynaphthalene
CID 46845898
1-methoxy-2-oct-3-ynoxybenzene
CID 141209908
6-(2,6-dimethoxyphenyl)hex-5-yn-1-amine
CID 106208844

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-hex-1-ynyl-3,4-dimethoxybenzene?
The IUPAC name of 1-chloro-2-hex-1-ynyl-3,4-dimethoxybenzene (CID 135074648) is 1-chloro-2-hex-1-ynyl-3,4-dimethoxybenzene.
What is the SMILES notation for 1-chloro-2-hex-1-ynyl-3,4-dimethoxybenzene?
The canonical SMILES for 1-chloro-2-hex-1-ynyl-3,4-dimethoxybenzene is CCCCC#Cc1c(Cl)ccc(OC)c1OC.
What is the InChIKey of 1-chloro-2-hex-1-ynyl-3,4-dimethoxybenzene?
The InChIKey is OUODZHFAUIRWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-4-5-6-7-8-11-12(15)9-10-13(16-2)14(11)17-3/h9-10H,4-6H2,1-3H3.
What are the key properties of 1-chloro-2-hex-1-ynyl-3,4-dimethoxybenzene?
1-chloro-2-hex-1-ynyl-3,4-dimethoxybenzene has a molecular weight of 252.74 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-hex-1-ynyl-3,4-dimethoxybenzene is sourced from PubChem (CID 135074648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).