[(3S)-4,4,8-trimethyl-7-oxonona-1,8-dien-3-yl] cyclobutene-1-carboxylate

C17H24O3 — CID 135025571

IUPAC[(3S)-4,4,8-trimethyl-7-oxonona-1,8-dien-3-yl] cyclobutene-1-carboxylate
SMILESC=C[C@H](OC(=O)C1=CCC1)C(C)(C)CCC(=O)C(=C)C
InChIInChI=1S/C17H24O3/c1-6-15(20-16(19)13-8-7-9-13)17(4,5)11-10-14(18)12(2)3/h6,8,15H,1-2,7,9-11H2,3-5H3/t15-/m0/s1
InChIKeyHWZPZJTXQSSJRR-HNNXBMFYSA-N
MW276.38 g/mol
LogP3.76
Rot. Bonds8

About [(3S)-4,4,8-trimethyl-7-oxonona-1,8-dien-3-yl] cyclobutene-1-carboxylate

[(3S)-4,4,8-trimethyl-7-oxonona-1,8-dien-3-yl] cyclobutene-1-carboxylate (PubChem CID 135025571) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(3S)-4,4,8-trimethyl-7-oxonona-1,8-dien-3-yl] cyclobutene-1-carboxylate.

Molecular Properties

Compound Name[(3S)-4,4,8-trimethyl-7-oxonona-1,8-dien-3-yl] cyclobutene-1-carboxylate
PubChem CID135025571
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[(3S)-4,4,8-trimethyl-7-oxonona-1,8-dien-3-yl] cyclobutene-1-carboxylate
SMILESC=C[C@H](OC(=O)C1=CCC1)C(C)(C)CCC(=O)C(=C)C
InChIInChI=1S/C17H24O3/c1-6-15(20-16(19)13-8-7-9-13)17(4,5)11-10-14(18)12(2)3/h6,8,15H,1-2,7,9-11H2,3-5H3/t15-/m0/s1
InChIKeyHWZPZJTXQSSJRR-HNNXBMFYSA-N
XLogP3.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4,8-trimethyl-7-oxonona-1,8-dien-3-yl] cyclobutene-1-carboxylate?
The IUPAC name of [(3S)-4,4,8-trimethyl-7-oxonona-1,8-dien-3-yl] cyclobutene-1-carboxylate (CID 135025571) is [(3S)-4,4,8-trimethyl-7-oxonona-1,8-dien-3-yl] cyclobutene-1-carboxylate.
What is the SMILES notation for [(3S)-4,4,8-trimethyl-7-oxonona-1,8-dien-3-yl] cyclobutene-1-carboxylate?
The canonical SMILES for [(3S)-4,4,8-trimethyl-7-oxonona-1,8-dien-3-yl] cyclobutene-1-carboxylate is C=C[C@H](OC(=O)C1=CCC1)C(C)(C)CCC(=O)C(=C)C.
What is the InChIKey of [(3S)-4,4,8-trimethyl-7-oxonona-1,8-dien-3-yl] cyclobutene-1-carboxylate?
The InChIKey is HWZPZJTXQSSJRR-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24O3/c1-6-15(20-16(19)13-8-7-9-13)17(4,5)11-10-14(18)12(2)3/h6,8,15H,1-2,7,9-11H2,3-5H3/t15-/m0/s1.
What are the key properties of [(3S)-4,4,8-trimethyl-7-oxonona-1,8-dien-3-yl] cyclobutene-1-carboxylate?
[(3S)-4,4,8-trimethyl-7-oxonona-1,8-dien-3-yl] cyclobutene-1-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4,8-trimethyl-7-oxonona-1,8-dien-3-yl] cyclobutene-1-carboxylate is sourced from PubChem (CID 135025571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).