butan-1-ol;3,7-dimethylocta-2,6-dienal

C14H26O2 — CID 175220199

IUPACbutan-1-ol;3,7-dimethylocta-2,6-dienal
SMILESCC(C)=CCCC(C)=CC=O.CCCCO
InChIInChI=1S/C10H16O.C4H10O/c1-9(2)5-4-6-10(3)7-8-11;1-2-3-4-5/h5,7-8H,4,6H2,1-3H3;5H,2-4H2,1H3
InChIKeyHCPCCGOWNZNHDZ-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.66
Rot. Bonds6

About butan-1-ol;3,7-dimethylocta-2,6-dienal

butan-1-ol;3,7-dimethylocta-2,6-dienal (PubChem CID 175220199) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is butan-1-ol;3,7-dimethylocta-2,6-dienal.

Molecular Properties

Compound Namebutan-1-ol;3,7-dimethylocta-2,6-dienal
PubChem CID175220199
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Namebutan-1-ol;3,7-dimethylocta-2,6-dienal
SMILESCC(C)=CCCC(C)=CC=O.CCCCO
InChIInChI=1S/C10H16O.C4H10O/c1-9(2)5-4-6-10(3)7-8-11;1-2-3-4-5/h5,7-8H,4,6H2,1-3H3;5H,2-4H2,1H3
InChIKeyHCPCCGOWNZNHDZ-UHFFFAOYSA-N
XLogP3.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,7-dimethylocta-2,6-dienal
CID 8843
CID 175955047
CID 175955047
(2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal
CID 87385613
3,7-dimethylocta-2,6-dienal;thiourea
CID 175295951
3-methyloct-2-enal
CID 54333143
(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol
CID 5362831
3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid
CID 175832885
1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol
CID 88617273
3,7,11-trimethyldodeca-2,4,6,10-tetraenal
CID 549769
acetic acid;5,9-dimethyldeca-4,8-dien-1-ol
CID 71328241
2,6-dimethyltetradeca-2,6-diene
CID 57189781
(4Z)-2-ethyl-5,9-dimethyldeca-2,4,8-trienal
CID 165348110

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;3,7-dimethylocta-2,6-dienal?
The IUPAC name of butan-1-ol;3,7-dimethylocta-2,6-dienal (CID 175220199) is butan-1-ol;3,7-dimethylocta-2,6-dienal.
What is the SMILES notation for butan-1-ol;3,7-dimethylocta-2,6-dienal?
The canonical SMILES for butan-1-ol;3,7-dimethylocta-2,6-dienal is CC(C)=CCCC(C)=CC=O.CCCCO.
What is the InChIKey of butan-1-ol;3,7-dimethylocta-2,6-dienal?
The InChIKey is HCPCCGOWNZNHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O.C4H10O/c1-9(2)5-4-6-10(3)7-8-11;1-2-3-4-5/h5,7-8H,4,6H2,1-3H3;5H,2-4H2,1H3.
What are the key properties of butan-1-ol;3,7-dimethylocta-2,6-dienal?
butan-1-ol;3,7-dimethylocta-2,6-dienal has a molecular weight of 226.36 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;3,7-dimethylocta-2,6-dienal is sourced from PubChem (CID 175220199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).