buta-1,3-diene;[4-(hydroxymethyl)cyclohexyl]methanol

C12H22O2 — CID 87532739

IUPACbuta-1,3-diene;[4-(hydroxymethyl)cyclohexyl]methanol
SMILESC=CC=C.OCC1CCC(CO)CC1
InChIInChI=1S/C8H16O2.C4H6/c9-5-7-1-2-8(6-10)4-3-7;1-3-4-2/h7-10H,1-6H2;3-4H,1-2H2
InChIKeySVDNGUMZJJVNBS-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.14
Rot. Bonds3

About buta-1,3-diene;[4-(hydroxymethyl)cyclohexyl]methanol

buta-1,3-diene;[4-(hydroxymethyl)cyclohexyl]methanol (PubChem CID 87532739) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is buta-1,3-diene;[4-(hydroxymethyl)cyclohexyl]methanol.

Molecular Properties

Compound Namebuta-1,3-diene;[4-(hydroxymethyl)cyclohexyl]methanol
PubChem CID87532739
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namebuta-1,3-diene;[4-(hydroxymethyl)cyclohexyl]methanol
SMILESC=CC=C.OCC1CCC(CO)CC1
InChIInChI=1S/C8H16O2.C4H6/c9-5-7-1-2-8(6-10)4-3-7;1-3-4-2/h7-10H,1-6H2;3-4H,1-2H2
InChIKeySVDNGUMZJJVNBS-UHFFFAOYSA-N
XLogP2.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;[4-(hydroxymethyl)cyclohexyl]methanol?
The IUPAC name of buta-1,3-diene;[4-(hydroxymethyl)cyclohexyl]methanol (CID 87532739) is buta-1,3-diene;[4-(hydroxymethyl)cyclohexyl]methanol.
What is the SMILES notation for buta-1,3-diene;[4-(hydroxymethyl)cyclohexyl]methanol?
The canonical SMILES for buta-1,3-diene;[4-(hydroxymethyl)cyclohexyl]methanol is C=CC=C.OCC1CCC(CO)CC1.
What is the InChIKey of buta-1,3-diene;[4-(hydroxymethyl)cyclohexyl]methanol?
The InChIKey is SVDNGUMZJJVNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C4H6/c9-5-7-1-2-8(6-10)4-3-7;1-3-4-2/h7-10H,1-6H2;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;[4-(hydroxymethyl)cyclohexyl]methanol?
buta-1,3-diene;[4-(hydroxymethyl)cyclohexyl]methanol has a molecular weight of 198.31 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;[4-(hydroxymethyl)cyclohexyl]methanol is sourced from PubChem (CID 87532739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).