3-(hydroxymethyl)-2-methylidenehex-5-enal

C8H12O2 — CID 87687760

IUPAC3-(hydroxymethyl)-2-methylidenehex-5-enal
SMILESC=CCC(CO)C(=C)C=O
InChIInChI=1S/C8H12O2/c1-3-4-8(6-10)7(2)5-9/h3,5,8,10H,1-2,4,6H2
InChIKeyVYWBHMVBVRMOFZ-UHFFFAOYSA-N
MW140.18 g/mol
LogP0.93
Rot. Bonds5

About 3-(hydroxymethyl)-2-methylidenehex-5-enal

3-(hydroxymethyl)-2-methylidenehex-5-enal (PubChem CID 87687760) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 3-(hydroxymethyl)-2-methylidenehex-5-enal.

Molecular Properties

Compound Name3-(hydroxymethyl)-2-methylidenehex-5-enal
PubChem CID87687760
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name3-(hydroxymethyl)-2-methylidenehex-5-enal
SMILESC=CCC(CO)C(=C)C=O
InChIInChI=1S/C8H12O2/c1-3-4-8(6-10)7(2)5-9/h3,5,8,10H,1-2,4,6H2
InChIKeyVYWBHMVBVRMOFZ-UHFFFAOYSA-N
XLogP0.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.93
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-prop-2-enylhexa-1,5-dien-2-ylsilane
CID 173001992
2-prop-2-enylpent-4-en-1-ol
CID 14895210
2-prop-2-enylpent-4-enethioic S-acid
CID 88624358
2-methyl-3-methylidene-4-prop-2-enylhepta-1,6-diene
CID 162498864
N,4-dimethyl-2-prop-2-enylpent-4-enamide
CID 89102883
2,5-bis(prop-2-enyl)hexanediamide
CID 121007809
3-ethylhex-5-en-2-one
CID 58995117
methanol;(2S)-2-methylpent-4-en-1-ol
CID 143099829
2-prop-2-enylpropane-1,1,3-triol
CID 87898670
4-chloro-2-prop-2-enylpent-4-en-1-ol
CID 126971964
2-prop-2-enylbutanedioate
CID 18008387
N-methyl-2-(2-oxopropyl)pent-4-enamide
CID 158794186

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-2-methylidenehex-5-enal?
The IUPAC name of 3-(hydroxymethyl)-2-methylidenehex-5-enal (CID 87687760) is 3-(hydroxymethyl)-2-methylidenehex-5-enal.
What is the SMILES notation for 3-(hydroxymethyl)-2-methylidenehex-5-enal?
The canonical SMILES for 3-(hydroxymethyl)-2-methylidenehex-5-enal is C=CCC(CO)C(=C)C=O.
What is the InChIKey of 3-(hydroxymethyl)-2-methylidenehex-5-enal?
The InChIKey is VYWBHMVBVRMOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-4-8(6-10)7(2)5-9/h3,5,8,10H,1-2,4,6H2.
What are the key properties of 3-(hydroxymethyl)-2-methylidenehex-5-enal?
3-(hydroxymethyl)-2-methylidenehex-5-enal has a molecular weight of 140.18 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-2-methylidenehex-5-enal is sourced from PubChem (CID 87687760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).