3,7-dimethylocta-1,6-dien-3-yl (E)-3-phenylprop-2-enoate

C19H24O2 — CID 5355858

IUPAC3,7-dimethylocta-1,6-dien-3-yl (E)-3-phenylprop-2-enoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H24O2/c1-5-19(4,15-9-10-16(2)3)21-18(20)14-13-17-11-7-6-8-12-17/h5-8,10-14H,1,9,15H2,2-4H3/b14-13+
InChIKeyDPFUEXLIKDHJNB-BUHFOSPRSA-N
MW284.40 g/mol
LogP4.93
Rot. Bonds7

About 3,7-dimethylocta-1,6-dien-3-yl (E)-3-phenylprop-2-enoate

3,7-dimethylocta-1,6-dien-3-yl (E)-3-phenylprop-2-enoate (PubChem CID 5355858) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-yl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-yl (E)-3-phenylprop-2-enoate
PubChem CID5355858
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl (E)-3-phenylprop-2-enoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H24O2/c1-5-19(4,15-9-10-16(2)3)21-18(20)14-13-17-11-7-6-8-12-17/h5-8,10-14H,1,9,15H2,2-4H3/b14-13+
InChIKeyDPFUEXLIKDHJNB-BUHFOSPRSA-N
XLogP4.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,7-dimethylocta-1,6-dien-3-yl (E)-3-phenylprop-2-enoate?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl (E)-3-phenylprop-2-enoate (CID 5355858) is 3,7-dimethylocta-1,6-dien-3-yl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-yl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-yl (E)-3-phenylprop-2-enoate is C=CC(C)(CCC=C(C)C)OC(=O)/C=C/c1ccccc1.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-yl (E)-3-phenylprop-2-enoate?
The InChIKey is DPFUEXLIKDHJNB-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H24O2/c1-5-19(4,15-9-10-16(2)3)21-18(20)14-13-17-11-7-6-8-12-17/h5-8,10-14H,1,9,15H2,2-4H3/b14-13+.
What are the key properties of 3,7-dimethylocta-1,6-dien-3-yl (E)-3-phenylprop-2-enoate?
3,7-dimethylocta-1,6-dien-3-yl (E)-3-phenylprop-2-enoate has a molecular weight of 284.40 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dien-3-yl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 5355858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).