4-methyltridec-1-en-3-ol;2-methylundecanal

C26H52O2 — CID 161224488

IUPAC4-methyltridec-1-en-3-ol;2-methylundecanal
SMILESC=CC(O)C(C)CCCCCCCCC.CCCCCCCCCC(C)C=O
InChIInChI=1S/C14H28O.C12H24O/c1-4-6-7-8-9-10-11-12-13(3)14(15)5-2;1-3-4-5-6-7-8-9-10-12(2)11-13/h5,13-15H,2,4,6-12H2,1,3H3;11-12H,3-10H2,1-2H3
InChIKeyUXYBPYYBVXEANM-UHFFFAOYSA-N
MW396.70 g/mol
LogP8.27
Rot. Bonds19

About 4-methyltridec-1-en-3-ol;2-methylundecanal

4-methyltridec-1-en-3-ol;2-methylundecanal (PubChem CID 161224488) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is 4-methyltridec-1-en-3-ol;2-methylundecanal.

Molecular Properties

Compound Name4-methyltridec-1-en-3-ol;2-methylundecanal
PubChem CID161224488
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Name4-methyltridec-1-en-3-ol;2-methylundecanal
SMILESC=CC(O)C(C)CCCCCCCCC.CCCCCCCCCC(C)C=O
InChIInChI=1S/C14H28O.C12H24O/c1-4-6-7-8-9-10-11-12-13(3)14(15)5-2;1-3-4-5-6-7-8-9-10-12(2)11-13/h5,13-15H,2,4,6-12H2,1,3H3;11-12H,3-10H2,1-2H3
InChIKeyUXYBPYYBVXEANM-UHFFFAOYSA-N
XLogP8.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(3R,7R,10R,12R,13R)-12-hydroxy-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione
CID 14218834
PGF1-alpha 1,15-lactone
CID 6446552
(2S,3E,8R,11R)-8-hydroxy-11-methyl-7-methylidene-4-propan-2-yl-2-prop-1-en-2-ylcyclododec-3-en-1-one
CID 162988254
3-(11-Hydroxyundec-1-en-3-yl)pentane-2,4-dione
CID 176427545
1-Cyclohexyl-3-hydroxy-2-methylpent-4-en-1-one
CID 177856056
2-Hydroxy-3,7-dimethyloct-7-enal
CID 219610
14-Allyl-14-hydroxy-2,2-dimethyl-16-heptadecenal
CID 19746849
(E)-12-hydroxy-8-(1-hydroxyethyl)heptadec-10-enoic acid
CID 20322184
4-(3-Hydroxy-4-methylpent-4-enyl)-6-methylcyclohex-3-ene-1-carbaldehyde
CID 21428514
4-(3-Hydroxy-4-methylpent-4-enyl)cyclohex-3-ene-1-carbaldehyde
CID 21428515
3-Hydroxy-2,2-dimethyl-14-prop-2-enylheptadec-16-enal
CID 53659099

Frequently Asked Questions

What is the IUPAC name of 4-methyltridec-1-en-3-ol;2-methylundecanal?
The IUPAC name of 4-methyltridec-1-en-3-ol;2-methylundecanal (CID 161224488) is 4-methyltridec-1-en-3-ol;2-methylundecanal.
What is the SMILES notation for 4-methyltridec-1-en-3-ol;2-methylundecanal?
The canonical SMILES for 4-methyltridec-1-en-3-ol;2-methylundecanal is C=CC(O)C(C)CCCCCCCCC.CCCCCCCCCC(C)C=O.
What is the InChIKey of 4-methyltridec-1-en-3-ol;2-methylundecanal?
The InChIKey is UXYBPYYBVXEANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O.C12H24O/c1-4-6-7-8-9-10-11-12-13(3)14(15)5-2;1-3-4-5-6-7-8-9-10-12(2)11-13/h5,13-15H,2,4,6-12H2,1,3H3;11-12H,3-10H2,1-2H3.
What are the key properties of 4-methyltridec-1-en-3-ol;2-methylundecanal?
4-methyltridec-1-en-3-ol;2-methylundecanal has a molecular weight of 396.70 g/mol, XLogP of 8.27, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyltridec-1-en-3-ol;2-methylundecanal is sourced from PubChem (CID 161224488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).