(E)-1-chloro-5,5-diethoxypent-1-en-3-yne

C9H13ClO2 — CID 14067290

IUPAC(E)-1-chloro-5,5-diethoxypent-1-en-3-yne
SMILESCCOC(C#C/C=C/Cl)OCC
InChIInChI=1S/C9H13ClO2/c1-3-11-9(12-4-2)7-5-6-8-10/h6,8-9H,3-4H2,1-2H3/b8-6+
InChIKeyPXVOVZJDORSBOT-SOFGYWHQSA-N
MW188.65 g/mol
LogP2.14
Rot. Bonds4

About (E)-1-chloro-5,5-diethoxypent-1-en-3-yne

(E)-1-chloro-5,5-diethoxypent-1-en-3-yne (PubChem CID 14067290) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is (E)-1-chloro-5,5-diethoxypent-1-en-3-yne.

Molecular Properties

Compound Name(E)-1-chloro-5,5-diethoxypent-1-en-3-yne
PubChem CID14067290
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name(E)-1-chloro-5,5-diethoxypent-1-en-3-yne
SMILESCCOC(C#C/C=C/Cl)OCC
InChIInChI=1S/C9H13ClO2/c1-3-11-9(12-4-2)7-5-6-8-10/h6,8-9H,3-4H2,1-2H3/b8-6+
InChIKeyPXVOVZJDORSBOT-SOFGYWHQSA-N
XLogP2.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-5,5-diethoxy-1-ethylsulfanylpent-1-en-3-yne
CID 134878544
6,6-diethoxy-2-iodohex-2-en-4-yn-1-ol
CID 71341214
4,4-diethoxy-N,N-dimethylbut-2-yn-1-amine
CID 13066054
6,6-diethoxyhex-4-yn-3-one
CID 86671264
11-chloro-1,1-diethoxyundec-2-yne
CID 10707513
6,6-diethoxy-3-methylhex-2-en-4-yn-1-ol
CID 54498215
(E,4S)-1,1-diethoxy-7-methyloct-5-en-2-yn-4-ol
CID 101388649
1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]but-2-yne
CID 121009166
tributyl(3,3-diethoxyprop-1-ynyl)stannane
CID 12764991
1,1-diethoxy-4,4-difluorotridec-2-yne
CID 71605813
methyl (2Z,6E)-7-chlorohepta-2,6-dien-4-ynoate
CID 12031748
9-chloro-1,1-diethoxynon-2-yn-4-one
CID 134836287

Frequently Asked Questions

What is the IUPAC name of (E)-1-chloro-5,5-diethoxypent-1-en-3-yne?
The IUPAC name of (E)-1-chloro-5,5-diethoxypent-1-en-3-yne (CID 14067290) is (E)-1-chloro-5,5-diethoxypent-1-en-3-yne.
What is the SMILES notation for (E)-1-chloro-5,5-diethoxypent-1-en-3-yne?
The canonical SMILES for (E)-1-chloro-5,5-diethoxypent-1-en-3-yne is CCOC(C#C/C=C/Cl)OCC.
What is the InChIKey of (E)-1-chloro-5,5-diethoxypent-1-en-3-yne?
The InChIKey is PXVOVZJDORSBOT-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-3-11-9(12-4-2)7-5-6-8-10/h6,8-9H,3-4H2,1-2H3/b8-6+.
What are the key properties of (E)-1-chloro-5,5-diethoxypent-1-en-3-yne?
(E)-1-chloro-5,5-diethoxypent-1-en-3-yne has a molecular weight of 188.65 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-5,5-diethoxypent-1-en-3-yne is sourced from PubChem (CID 14067290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).