(E)-3-(6-tert-butyl-1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal

C14H20O — CID 141008541

IUPAC(E)-3-(6-tert-butyl-1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal
SMILESCC(C)(C)C1C=CC=CC1(C)/C=C/C=O
InChIInChI=1S/C14H20O/c1-13(2,3)12-8-5-6-9-14(12,4)10-7-11-15/h5-12H,1-4H3/b10-7+
InChIKeyVKJXUEFPWSACQN-JXMROGBWSA-N
MW204.31 g/mol
LogP3.54
Rot. Bonds2

About (E)-3-(6-tert-butyl-1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal

(E)-3-(6-tert-butyl-1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal (PubChem CID 141008541) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is (E)-3-(6-tert-butyl-1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(6-tert-butyl-1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal
PubChem CID141008541
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name(E)-3-(6-tert-butyl-1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal
SMILESCC(C)(C)C1C=CC=CC1(C)/C=C/C=O
InChIInChI=1S/C14H20O/c1-13(2,3)12-8-5-6-9-14(12,4)10-7-11-15/h5-12H,1-4H3/b10-7+
InChIKeyVKJXUEFPWSACQN-JXMROGBWSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,6-ditert-butylcyclohexa-2,4-dien-1-amine
CID 176901805
(E)-3-(1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal
CID 87989743
5,6-ditert-butyl-5-propan-2-ylcyclohexa-1,3-diene
CID 172558729
6-[(1E)-buta-1,3-dienyl]-6-methylcyclohexa-2,4-dien-1-amine
CID 142922310
7-tert-butyl-7-methylcyclohepta-1,3,5-triene
CID 90813280
5,5-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 89187288
ethane;5-methyl-5,6-bis[(Z)-prop-1-enyl]cyclohexa-1,3-diene
CID 142048658
5-methyl-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 70422162
6-chloro-1-methylcyclohexa-2,4-diene-1-carboxamide
CID 150992639
N-tert-butyl-2-(6-formyl-1-methylcyclohexa-2,4-dien-1-yl)benzenesulfonamide
CID 173325340
5-but-1-enyl-6-ethoxy-5-methylcyclohexa-1,3-diene
CID 66824992
(2E,4E)-5-cyclopenta-2,4-dien-1-ylpenta-2,4-dienal
CID 15875754

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-tert-butyl-1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal?
The IUPAC name of (E)-3-(6-tert-butyl-1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal (CID 141008541) is (E)-3-(6-tert-butyl-1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(6-tert-butyl-1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal?
The canonical SMILES for (E)-3-(6-tert-butyl-1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal is CC(C)(C)C1C=CC=CC1(C)/C=C/C=O.
What is the InChIKey of (E)-3-(6-tert-butyl-1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal?
The InChIKey is VKJXUEFPWSACQN-JXMROGBWSA-N. The full InChI is InChI=1S/C14H20O/c1-13(2,3)12-8-5-6-9-14(12,4)10-7-11-15/h5-12H,1-4H3/b10-7+.
What are the key properties of (E)-3-(6-tert-butyl-1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal?
(E)-3-(6-tert-butyl-1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal has a molecular weight of 204.31 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-tert-butyl-1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal is sourced from PubChem (CID 141008541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).