butane-1,1,1-triol;oxepan-2-one

C10H20O5 — CID 174756050

IUPACbutane-1,1,1-triol;oxepan-2-one
SMILESCCCC(O)(O)O.O=C1CCCCCO1
InChIInChI=1S/C6H10O2.C4H10O3/c7-6-4-2-1-3-5-8-6;1-2-3-4(5,6)7/h1-5H2;5-7H,2-3H2,1H3
InChIKeyGHOHVGMGOQRWBY-UHFFFAOYSA-N
MW220.26 g/mol
LogP0.52
Rot. Bonds2

About butane-1,1,1-triol;oxepan-2-one

butane-1,1,1-triol;oxepan-2-one (PubChem CID 174756050) has the molecular formula C10H20O5 and a molecular weight of 220.26 g/mol. Its IUPAC name is butane-1,1,1-triol;oxepan-2-one.

Molecular Properties

Compound Namebutane-1,1,1-triol;oxepan-2-one
PubChem CID174756050
Molecular FormulaC10H20O5
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Namebutane-1,1,1-triol;oxepan-2-one
SMILESCCCC(O)(O)O.O=C1CCCCCO1
InChIInChI=1S/C6H10O2.C4H10O3/c7-6-4-2-1-3-5-8-6;1-2-3-4(5,6)7/h1-5H2;5-7H,2-3H2,1H3
InChIKeyGHOHVGMGOQRWBY-UHFFFAOYSA-N
XLogP0.52
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Dipropyl Adipate
CID 7790
Dibutyl Adipate
CID 7784
Diethyl Adipate
CID 8844
1-Ethyl hexanedioate
CID 12295
Ethyl hydrogen heptane-1,7-dioate
CID 118383
Ethyl hydrogen suberate
CID 84204
Ethyl 6-acetoxyhexanoate
CID 113640
Ethyl 6-hydroxyhexanoate
CID 357781
Decanedioic acid, 1-ethyl ester
CID 69660
9-Ethoxy-9-oxononanoic acid
CID 11138510
Hexanedioic acid, ester with 2,2-dimethyl-1,3-propanediol
CID 112408
Dipentyl adipate
CID 26404

Frequently Asked Questions

What is the IUPAC name of butane-1,1,1-triol;oxepan-2-one?
The IUPAC name of butane-1,1,1-triol;oxepan-2-one (CID 174756050) is butane-1,1,1-triol;oxepan-2-one.
What is the SMILES notation for butane-1,1,1-triol;oxepan-2-one?
The canonical SMILES for butane-1,1,1-triol;oxepan-2-one is CCCC(O)(O)O.O=C1CCCCCO1.
What is the InChIKey of butane-1,1,1-triol;oxepan-2-one?
The InChIKey is GHOHVGMGOQRWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C4H10O3/c7-6-4-2-1-3-5-8-6;1-2-3-4(5,6)7/h1-5H2;5-7H,2-3H2,1H3.
What are the key properties of butane-1,1,1-triol;oxepan-2-one?
butane-1,1,1-triol;oxepan-2-one has a molecular weight of 220.26 g/mol, XLogP of 0.52, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1,1-triol;oxepan-2-one is sourced from PubChem (CID 174756050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).