3-chloro-2-hept-1-ynyloxane

C12H19ClO — CID 14202456

IUPAC3-chloro-2-hept-1-ynyloxane
SMILESCCCCCC#CC1OCCCC1Cl
InChIInChI=1S/C12H19ClO/c1-2-3-4-5-6-9-12-11(13)8-7-10-14-12/h11-12H,2-5,7-8,10H2,1H3
InChIKeyJXHVOGFWCCXITB-UHFFFAOYSA-N
MW214.74 g/mol
LogP3.36
Rot. Bonds3

About 3-chloro-2-hept-1-ynyloxane

3-chloro-2-hept-1-ynyloxane (PubChem CID 14202456) has the molecular formula C12H19ClO and a molecular weight of 214.74 g/mol. Its IUPAC name is 3-chloro-2-hept-1-ynyloxane.

Molecular Properties

Compound Name3-chloro-2-hept-1-ynyloxane
PubChem CID14202456
Molecular FormulaC12H19ClO
Molecular Weight214.74 g/mol
Exact Mass214.11
IUPAC Name3-chloro-2-hept-1-ynyloxane
SMILESCCCCCC#CC1OCCCC1Cl
InChIInChI=1S/C12H19ClO/c1-2-3-4-5-6-9-12-11(13)8-7-10-14-12/h11-12H,2-5,7-8,10H2,1H3
InChIKeyJXHVOGFWCCXITB-UHFFFAOYSA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.74
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-iodo-2-oct-1-ynyloxolane
CID 100927304
2-oct-1-ynyloxolane
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dodec-1-ynylcycloheptane
CID 11579803
(2S)-2-tridec-6-ynoxyoxane
CID 124565996
2-octadeca-2,5,8-triynoxyoxane
CID 11099965
2-hex-1-ynyloxirane
CID 13226363
(1R)-1-[(2S)-oxolan-2-yl]hept-2-yn-1-ol
CID 130991988
(1S)-1-[(2S)-oxolan-2-yl]hept-2-yn-1-ol
CID 130875372
2-hept-1-ynyl-1,3-dithiane
CID 135076855
2-heptadec-13-ynoxyoxane
CID 11099777
2-hexadeca-6,12-diynoxyoxane
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3-chloro-4-methyl-1-pentylpiperidine
CID 102960020

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-hept-1-ynyloxane?
The IUPAC name of 3-chloro-2-hept-1-ynyloxane (CID 14202456) is 3-chloro-2-hept-1-ynyloxane.
What is the SMILES notation for 3-chloro-2-hept-1-ynyloxane?
The canonical SMILES for 3-chloro-2-hept-1-ynyloxane is CCCCCC#CC1OCCCC1Cl.
What is the InChIKey of 3-chloro-2-hept-1-ynyloxane?
The InChIKey is JXHVOGFWCCXITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO/c1-2-3-4-5-6-9-12-11(13)8-7-10-14-12/h11-12H,2-5,7-8,10H2,1H3.
What are the key properties of 3-chloro-2-hept-1-ynyloxane?
3-chloro-2-hept-1-ynyloxane has a molecular weight of 214.74 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-hept-1-ynyloxane is sourced from PubChem (CID 14202456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).