butane-1,4-diol;3-methylbuta-1,2-diene

C9H18O2 — CID 174287039

IUPACbutane-1,4-diol;3-methylbuta-1,2-diene
SMILESC=C=C(C)C.OCCCCO
InChIInChI=1S/C5H8.C4H10O2/c1-4-5(2)3;5-3-1-2-4-6/h1H2,2-3H3;5-6H,1-4H2
InChIKeyHYUOWWQFZKDJCR-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.49
Rot. Bonds3

About butane-1,4-diol;3-methylbuta-1,2-diene

butane-1,4-diol;3-methylbuta-1,2-diene (PubChem CID 174287039) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is butane-1,4-diol;3-methylbuta-1,2-diene.

Molecular Properties

Compound Namebutane-1,4-diol;3-methylbuta-1,2-diene
PubChem CID174287039
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Namebutane-1,4-diol;3-methylbuta-1,2-diene
SMILESC=C=C(C)C.OCCCCO
InChIInChI=1S/C5H8.C4H10O2/c1-4-5(2)3;5-3-1-2-4-6/h1H2,2-3H3;5-6H,1-4H2
InChIKeyHYUOWWQFZKDJCR-UHFFFAOYSA-N
XLogP1.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;3-methylbuta-1,2-diene?
The IUPAC name of butane-1,4-diol;3-methylbuta-1,2-diene (CID 174287039) is butane-1,4-diol;3-methylbuta-1,2-diene.
What is the SMILES notation for butane-1,4-diol;3-methylbuta-1,2-diene?
The canonical SMILES for butane-1,4-diol;3-methylbuta-1,2-diene is C=C=C(C)C.OCCCCO.
What is the InChIKey of butane-1,4-diol;3-methylbuta-1,2-diene?
The InChIKey is HYUOWWQFZKDJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8.C4H10O2/c1-4-5(2)3;5-3-1-2-4-6/h1H2,2-3H3;5-6H,1-4H2.
What are the key properties of butane-1,4-diol;3-methylbuta-1,2-diene?
butane-1,4-diol;3-methylbuta-1,2-diene has a molecular weight of 158.24 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;3-methylbuta-1,2-diene is sourced from PubChem (CID 174287039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).