butane-1,1-diol;3-methyl-1-(3-methylbut-2-enoxy)but-2-ene

C14H28O3 — CID 174481809

IUPACbutane-1,1-diol;3-methyl-1-(3-methylbut-2-enoxy)but-2-ene
SMILESCC(C)=CCOCC=C(C)C.CCCC(O)O
InChIInChI=1S/C10H18O.C4H10O2/c1-9(2)5-7-11-8-6-10(3)4;1-2-3-4(5)6/h5-6H,7-8H2,1-4H3;4-6H,2-3H2,1H3
InChIKeyJHKDDPVAIRNNOQ-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.03
Rot. Bonds6

About butane-1,1-diol;3-methyl-1-(3-methylbut-2-enoxy)but-2-ene

butane-1,1-diol;3-methyl-1-(3-methylbut-2-enoxy)but-2-ene (PubChem CID 174481809) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is butane-1,1-diol;3-methyl-1-(3-methylbut-2-enoxy)but-2-ene.

Molecular Properties

Compound Namebutane-1,1-diol;3-methyl-1-(3-methylbut-2-enoxy)but-2-ene
PubChem CID174481809
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Namebutane-1,1-diol;3-methyl-1-(3-methylbut-2-enoxy)but-2-ene
SMILESCC(C)=CCOCC=C(C)C.CCCC(O)O
InChIInChI=1S/C10H18O.C4H10O2/c1-9(2)5-7-11-8-6-10(3)4;1-2-3-4(5)6/h5-6H,7-8H2,1-4H3;4-6H,2-3H2,1H3
InChIKeyJHKDDPVAIRNNOQ-UHFFFAOYSA-N
XLogP3.03
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butane-1,1-diol;hydrate
CID 87459661
bis(butane-1,1-diol);dihydrochloride
CID 173010024
butane;butane-1,1-diol
CID 87427051
3-methyl-1-prop-2-enoxybut-2-ene
CID 11366991
tetrakis(butane-1,1-diol);titanium;dihydrate
CID 168793685
1,4-bis(3-methylbut-2-enoxy)butan-2-ol
CID 164773983
butane-1,1-diol;2-(2-hydroxyethoxy)ethanol
CID 87212260
1-but-2-enoxy-3-methylbut-2-ene
CID 71324581
butane-1,1-diol;oxotin
CID 175410549
1-(2,2-diethoxyethoxy)-3-methylbut-2-ene
CID 14358530
butane-1,1-diol;carbonic acid
CID 88634618
butane-1,1-diol;ethoxyethane;propane-1,2,3-triol
CID 87275832

Frequently Asked Questions

What is the IUPAC name of butane-1,1-diol;3-methyl-1-(3-methylbut-2-enoxy)but-2-ene?
The IUPAC name of butane-1,1-diol;3-methyl-1-(3-methylbut-2-enoxy)but-2-ene (CID 174481809) is butane-1,1-diol;3-methyl-1-(3-methylbut-2-enoxy)but-2-ene.
What is the SMILES notation for butane-1,1-diol;3-methyl-1-(3-methylbut-2-enoxy)but-2-ene?
The canonical SMILES for butane-1,1-diol;3-methyl-1-(3-methylbut-2-enoxy)but-2-ene is CC(C)=CCOCC=C(C)C.CCCC(O)O.
What is the InChIKey of butane-1,1-diol;3-methyl-1-(3-methylbut-2-enoxy)but-2-ene?
The InChIKey is JHKDDPVAIRNNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C4H10O2/c1-9(2)5-7-11-8-6-10(3)4;1-2-3-4(5)6/h5-6H,7-8H2,1-4H3;4-6H,2-3H2,1H3.
What are the key properties of butane-1,1-diol;3-methyl-1-(3-methylbut-2-enoxy)but-2-ene?
butane-1,1-diol;3-methyl-1-(3-methylbut-2-enoxy)but-2-ene has a molecular weight of 244.37 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;3-methyl-1-(3-methylbut-2-enoxy)but-2-ene is sourced from PubChem (CID 174481809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).