hex-3-yne-2,5-diol;3-methylbutoxycarbonyl 3-methylbutyl carbonate

C18H32O7 — CID 159904589

IUPAChex-3-yne-2,5-diol;3-methylbutoxycarbonyl 3-methylbutyl carbonate
SMILESCC(C)CCOC(=O)OC(=O)OCCC(C)C.CC(O)C#CC(C)O
InChIInChI=1S/C12H22O5.C6H10O2/c1-9(2)5-7-15-11(13)17-12(14)16-8-6-10(3)4;1-5(7)3-4-6(2)8/h9-10H,5-8H2,1-4H3;5-8H,1-2H3
InChIKeyNWKDYFMGLSNFDP-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.12
Rot. Bonds6

About hex-3-yne-2,5-diol;3-methylbutoxycarbonyl 3-methylbutyl carbonate

hex-3-yne-2,5-diol;3-methylbutoxycarbonyl 3-methylbutyl carbonate (PubChem CID 159904589) has the molecular formula C18H32O7 and a molecular weight of 360.45 g/mol. Its IUPAC name is hex-3-yne-2,5-diol;3-methylbutoxycarbonyl 3-methylbutyl carbonate.

Molecular Properties

Compound Namehex-3-yne-2,5-diol;3-methylbutoxycarbonyl 3-methylbutyl carbonate
PubChem CID159904589
Molecular FormulaC18H32O7
Molecular Weight360.45 g/mol
Exact Mass360.21
IUPAC Namehex-3-yne-2,5-diol;3-methylbutoxycarbonyl 3-methylbutyl carbonate
SMILESCC(C)CCOC(=O)OC(=O)OCCC(C)C.CC(O)C#CC(C)O
InChIInChI=1S/C12H22O5.C6H10O2/c1-9(2)5-7-15-11(13)17-12(14)16-8-6-10(3)4;1-5(7)3-4-6(2)8/h9-10H,5-8H2,1-4H3;5-8H,1-2H3
InChIKeyNWKDYFMGLSNFDP-UHFFFAOYSA-N
XLogP3.12
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloroethoxycarbonyl 2-chloroethyl carbonate;hex-3-yne-2,5-diol
CID 160916434
chloro 3-methylbutyl carbonate
CID 22341746
3-methylbutyl 2,3-dihydroxypropanoate
CID 87068414
bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
3-methylbutyl 2-hydroxybutanoate
CID 14923813
bis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate
CID 174863157
3-methylbutyl acetate;oxophosphanium
CID 159706016
(2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid
CID 141434844
3-methylbutyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 163031140
bis(8-methylnonyl) carbonate
CID 23302119
3-methylbutyl 2,3,4-trimethylpentanoate
CID 118374858
3-methylbutyl (Z)-but-2-enoate
CID 93481892

Frequently Asked Questions

What is the IUPAC name of hex-3-yne-2,5-diol;3-methylbutoxycarbonyl 3-methylbutyl carbonate?
The IUPAC name of hex-3-yne-2,5-diol;3-methylbutoxycarbonyl 3-methylbutyl carbonate (CID 159904589) is hex-3-yne-2,5-diol;3-methylbutoxycarbonyl 3-methylbutyl carbonate.
What is the SMILES notation for hex-3-yne-2,5-diol;3-methylbutoxycarbonyl 3-methylbutyl carbonate?
The canonical SMILES for hex-3-yne-2,5-diol;3-methylbutoxycarbonyl 3-methylbutyl carbonate is CC(C)CCOC(=O)OC(=O)OCCC(C)C.CC(O)C#CC(C)O.
What is the InChIKey of hex-3-yne-2,5-diol;3-methylbutoxycarbonyl 3-methylbutyl carbonate?
The InChIKey is NWKDYFMGLSNFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5.C6H10O2/c1-9(2)5-7-15-11(13)17-12(14)16-8-6-10(3)4;1-5(7)3-4-6(2)8/h9-10H,5-8H2,1-4H3;5-8H,1-2H3.
What are the key properties of hex-3-yne-2,5-diol;3-methylbutoxycarbonyl 3-methylbutyl carbonate?
hex-3-yne-2,5-diol;3-methylbutoxycarbonyl 3-methylbutyl carbonate has a molecular weight of 360.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-yne-2,5-diol;3-methylbutoxycarbonyl 3-methylbutyl carbonate is sourced from PubChem (CID 159904589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).