7-hydroxyhept-2-ynyl methyl carbonate

C9H14O4 — CID 102470077

IUPAC7-hydroxyhept-2-ynyl methyl carbonate
SMILESCOC(=O)OCC#CCCCCO
InChIInChI=1S/C9H14O4/c1-12-9(11)13-8-6-4-2-3-5-7-10/h10H,2-3,5,7-8H2,1H3
InChIKeyHIDFFBGIJDEUEC-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.94
Rot. Bonds4

About 7-hydroxyhept-2-ynyl methyl carbonate

7-hydroxyhept-2-ynyl methyl carbonate (PubChem CID 102470077) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 7-hydroxyhept-2-ynyl methyl carbonate.

Molecular Properties

Compound Name7-hydroxyhept-2-ynyl methyl carbonate
PubChem CID102470077
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name7-hydroxyhept-2-ynyl methyl carbonate
SMILESCOC(=O)OCC#CCCCCO
InChIInChI=1S/C9H14O4/c1-12-9(11)13-8-6-4-2-3-5-7-10/h10H,2-3,5,7-8H2,1H3
InChIKeyHIDFFBGIJDEUEC-UHFFFAOYSA-N
XLogP0.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-hydroxyhept-2-ynyl methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-(7-hydroxyhept-2-ynyl)propanedioate
CID 173208149
4-bromobut-2-ynyl methyl carbonate
CID 10910712
non-2-yne-1,9-diol
CID 10997284
oct-2-ynyl 3-oxobutanoate
CID 10330750
undec-5-yn-1-ol
CID 13113234
undec-7-yn-1-ol
CID 10909966
bis(prop-2-ynyl) carbonate;butane-1,4-diol
CID 118455837
non-2-ynyl 8-(2-hydroxyethylamino)octanoate
CID 164552768
tetradec-5-yn-1-ol
CID 15730841
non-6-yn-1-ol
CID 3017913
heptadec-8-yn-1-ol
CID 10491053
8-acetyloxyocta-2,6-diynyl acetate
CID 12635233

Frequently Asked Questions

What is the IUPAC name of 7-hydroxyhept-2-ynyl methyl carbonate?
The IUPAC name of 7-hydroxyhept-2-ynyl methyl carbonate (CID 102470077) is 7-hydroxyhept-2-ynyl methyl carbonate.
What is the SMILES notation for 7-hydroxyhept-2-ynyl methyl carbonate?
The canonical SMILES for 7-hydroxyhept-2-ynyl methyl carbonate is COC(=O)OCC#CCCCCO.
What is the InChIKey of 7-hydroxyhept-2-ynyl methyl carbonate?
The InChIKey is HIDFFBGIJDEUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-12-9(11)13-8-6-4-2-3-5-7-10/h10H,2-3,5,7-8H2,1H3.
What are the key properties of 7-hydroxyhept-2-ynyl methyl carbonate?
7-hydroxyhept-2-ynyl methyl carbonate has a molecular weight of 186.21 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxyhept-2-ynyl methyl carbonate is sourced from PubChem (CID 102470077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).