1-hydroxyoct-5-ynyl carbonochloridate

C9H13ClO3 — CID 123934095

IUPAC1-hydroxyoct-5-ynyl carbonochloridate
SMILESCCC#CCCCC(O)OC(=O)Cl
InChIInChI=1S/C9H13ClO3/c1-2-3-4-5-6-7-8(11)13-9(10)12/h8,11H,2,5-7H2,1H3
InChIKeyIZIDVXAGTFCXIU-UHFFFAOYSA-N
MW204.65 g/mol
LogP2.26
Rot. Bonds4

About 1-hydroxyoct-5-ynyl carbonochloridate

1-hydroxyoct-5-ynyl carbonochloridate (PubChem CID 123934095) has the molecular formula C9H13ClO3 and a molecular weight of 204.65 g/mol. Its IUPAC name is 1-hydroxyoct-5-ynyl carbonochloridate.

Molecular Properties

Compound Name1-hydroxyoct-5-ynyl carbonochloridate
PubChem CID123934095
Molecular FormulaC9H13ClO3
Molecular Weight204.65 g/mol
Exact Mass204.06
IUPAC Name1-hydroxyoct-5-ynyl carbonochloridate
SMILESCCC#CCCCC(O)OC(=O)Cl
InChIInChI=1S/C9H13ClO3/c1-2-3-4-5-6-7-8(11)13-9(10)12/h8,11H,2,5-7H2,1H3
InChIKeyIZIDVXAGTFCXIU-UHFFFAOYSA-N
XLogP2.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.65
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-dihydroxybutyl carbonochloridate
CID 91112318
2-(1-hydroxyundeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 90004423
carbonic acid;non-3-yne
CID 87169900
diethyl 2-hex-3-ynylpropanedioate
CID 57494783
[(2R)-hexan-2-yl] carbonochloridate
CID 124629804
bis(1-hydroxydodecyl) carbonate
CID 141306739
undec-8-ynyl propanoate
CID 132532033
1-hydroxytetradecyl acetate
CID 6365614
bis(hex-3-ynyl) oxalate
CID 175024921
methyl henicosa-6,9,12,15,18-pentaynoate
CID 125272874
methane;bis(oct-3-yne)
CID 159540057
1-hydroxypentyl 2,2-dimethylpropanoate
CID 141093602

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyoct-5-ynyl carbonochloridate?
The IUPAC name of 1-hydroxyoct-5-ynyl carbonochloridate (CID 123934095) is 1-hydroxyoct-5-ynyl carbonochloridate.
What is the SMILES notation for 1-hydroxyoct-5-ynyl carbonochloridate?
The canonical SMILES for 1-hydroxyoct-5-ynyl carbonochloridate is CCC#CCCCC(O)OC(=O)Cl.
What is the InChIKey of 1-hydroxyoct-5-ynyl carbonochloridate?
The InChIKey is IZIDVXAGTFCXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO3/c1-2-3-4-5-6-7-8(11)13-9(10)12/h8,11H,2,5-7H2,1H3.
What are the key properties of 1-hydroxyoct-5-ynyl carbonochloridate?
1-hydroxyoct-5-ynyl carbonochloridate has a molecular weight of 204.65 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyoct-5-ynyl carbonochloridate is sourced from PubChem (CID 123934095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).