(3S)-3-ethyl-2,2-dimethylpent-4-enal

C9H16O — CID 101372299

IUPAC(3S)-3-ethyl-2,2-dimethylpent-4-enal
SMILESC=C[C@H](CC)C(C)(C)C=O
InChIInChI=1S/C9H16O/c1-5-8(6-2)9(3,4)7-10/h5,7-8H,1,6H2,2-4H3/t8-/m1/s1
InChIKeyARRFZOQAQKUSBP-MRVPVSSYSA-N
MW140.23 g/mol
LogP2.42
Rot. Bonds4

About (3S)-3-ethyl-2,2-dimethylpent-4-enal

(3S)-3-ethyl-2,2-dimethylpent-4-enal (PubChem CID 101372299) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (3S)-3-ethyl-2,2-dimethylpent-4-enal.

Molecular Properties

Compound Name(3S)-3-ethyl-2,2-dimethylpent-4-enal
PubChem CID101372299
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(3S)-3-ethyl-2,2-dimethylpent-4-enal
SMILESC=C[C@H](CC)C(C)(C)C=O
InChIInChI=1S/C9H16O/c1-5-8(6-2)9(3,4)7-10/h5,7-8H,1,6H2,2-4H3/t8-/m1/s1
InChIKeyARRFZOQAQKUSBP-MRVPVSSYSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4,4,5-trimethylhex-1-ene
CID 22107331
(3S)-3-(methoxymethoxy)-2,2-dimethylpent-4-enal
CID 124706016
2-ethyl-3,3-dimethylpentanal
CID 172617213
(2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid
CID 12681398
(2R)-2-[(3R)-hex-1-en-3-yl]-2-methylheptanal
CID 101243076
(4-ethyl-3-methylhexa-1,5-dien-3-yl) prop-2-enoate
CID 151459288
3-methoxy-2,2-dimethylbutanal
CID 12739595
2-(trichloromethyl)butanal
CID 11019634
3,3-dihydroxy-2,2-dimethylpropanal
CID 87114875
2-tert-butyl-N-methylbut-3-en-1-amine
CID 134342155
2-(2-methylbutan-2-yl)pent-4-enal
CID 87485643
3-ethyl-2-hydroxy-2-(trimethylazaniumyl)pent-4-enoate
CID 90135744

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-2,2-dimethylpent-4-enal?
The IUPAC name of (3S)-3-ethyl-2,2-dimethylpent-4-enal (CID 101372299) is (3S)-3-ethyl-2,2-dimethylpent-4-enal.
What is the SMILES notation for (3S)-3-ethyl-2,2-dimethylpent-4-enal?
The canonical SMILES for (3S)-3-ethyl-2,2-dimethylpent-4-enal is C=C[C@H](CC)C(C)(C)C=O.
What is the InChIKey of (3S)-3-ethyl-2,2-dimethylpent-4-enal?
The InChIKey is ARRFZOQAQKUSBP-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H16O/c1-5-8(6-2)9(3,4)7-10/h5,7-8H,1,6H2,2-4H3/t8-/m1/s1.
What are the key properties of (3S)-3-ethyl-2,2-dimethylpent-4-enal?
(3S)-3-ethyl-2,2-dimethylpent-4-enal has a molecular weight of 140.23 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-2,2-dimethylpent-4-enal is sourced from PubChem (CID 101372299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).