4-tert-butyl-2-[(Z)-hept-5-en-3-yl]-1-methylbenzene

C18H28 — CID 83935390

IUPAC4-tert-butyl-2-[(Z)-hept-5-en-3-yl]-1-methylbenzene
SMILESC/C=C\CC(CC)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C18H28/c1-7-9-10-15(8-2)17-13-16(18(4,5)6)12-11-14(17)3/h7,9,11-13,15H,8,10H2,1-6H3/b9-7-
InChIKeyGNSCNPRPHKXIRI-CLFYSBASSA-N
MW244.42 g/mol
LogP5.75
Rot. Bonds4

About 4-tert-butyl-2-[(Z)-hept-5-en-3-yl]-1-methylbenzene

4-tert-butyl-2-[(Z)-hept-5-en-3-yl]-1-methylbenzene (PubChem CID 83935390) has the molecular formula C18H28 and a molecular weight of 244.42 g/mol. Its IUPAC name is 4-tert-butyl-2-[(Z)-hept-5-en-3-yl]-1-methylbenzene.

Molecular Properties

Compound Name4-tert-butyl-2-[(Z)-hept-5-en-3-yl]-1-methylbenzene
PubChem CID83935390
Molecular FormulaC18H28
Molecular Weight244.42 g/mol
Exact Mass244.22
IUPAC Name4-tert-butyl-2-[(Z)-hept-5-en-3-yl]-1-methylbenzene
SMILESC/C=C\CC(CC)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C18H28/c1-7-9-10-15(8-2)17-13-16(18(4,5)6)12-11-14(17)3/h7,9,11-13,15H,8,10H2,1-6H3/b9-7-
InChIKeyGNSCNPRPHKXIRI-CLFYSBASSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.42
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(Z)-hept-5-en-3-yl]-1-methylbenzene?
The IUPAC name of 4-tert-butyl-2-[(Z)-hept-5-en-3-yl]-1-methylbenzene (CID 83935390) is 4-tert-butyl-2-[(Z)-hept-5-en-3-yl]-1-methylbenzene.
What is the SMILES notation for 4-tert-butyl-2-[(Z)-hept-5-en-3-yl]-1-methylbenzene?
The canonical SMILES for 4-tert-butyl-2-[(Z)-hept-5-en-3-yl]-1-methylbenzene is C/C=C\CC(CC)c1cc(C(C)(C)C)ccc1C.
What is the InChIKey of 4-tert-butyl-2-[(Z)-hept-5-en-3-yl]-1-methylbenzene?
The InChIKey is GNSCNPRPHKXIRI-CLFYSBASSA-N. The full InChI is InChI=1S/C18H28/c1-7-9-10-15(8-2)17-13-16(18(4,5)6)12-11-14(17)3/h7,9,11-13,15H,8,10H2,1-6H3/b9-7-.
What are the key properties of 4-tert-butyl-2-[(Z)-hept-5-en-3-yl]-1-methylbenzene?
4-tert-butyl-2-[(Z)-hept-5-en-3-yl]-1-methylbenzene has a molecular weight of 244.42 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(Z)-hept-5-en-3-yl]-1-methylbenzene is sourced from PubChem (CID 83935390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).