[(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate

C19H24O2 — CID 25021844

IUPAC[(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate
SMILESC=C[C@](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-/t19-/m1/s1
InChIKeyDPFUEXLIKDHJNB-FNDLEWIFSA-N
MW284.40 g/mol
LogP4.93
Rot. Bonds7

About [(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate

[(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate (PubChem CID 25021844) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is [(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate
PubChem CID25021844
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name[(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate
SMILESC=C[C@](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-/t19-/m1/s1
InChIKeyDPFUEXLIKDHJNB-FNDLEWIFSA-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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Related Compounds

3,7-dimethylocta-1,6-dien-3-yl (E)-3-(4-amino-2-hydroxyphenyl)prop-2-enoate
CID 142220653
3,7-dimethylnon-6-en-3-yl 3-phenylprop-2-enoate
CID 68842163
[(2Z)-3,7-dimethylocta-2,6-dienyl] (E)-3-phenylprop-2-enoate
CID 22035471
acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene
CID 174957070
3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate;3-ethenyl-3,7-dimethyl-2-phenyloct-6-enoic acid
CID 175834333
(1E)-3,7-dimethyl-1-phenylocta-1,6-dien-3-ol
CID 102331982
3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate
CID 110178384
2-methylpentan-2-yl (E)-3-phenylprop-2-enoate
CID 143882607
tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate
CID 134982649
2-[2-(3-phenylprop-2-enoyloxy)propan-2-yldiazenyl]propan-2-yl 3-phenylprop-2-enoate
CID 139630857
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
2-(3,7-dimethylocta-1,6-dien-3-yloxy)benzaldehyde
CID 175454795

Frequently Asked Questions

What is the IUPAC name of [(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate?
The IUPAC name of [(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate (CID 25021844) is [(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate.
What is the SMILES notation for [(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate?
The canonical SMILES for [(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate is C=C[C@](C)(CCC=C(C)C)OC(=O)/C=C\c1ccccc1.
What is the InChIKey of [(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate?
The InChIKey is DPFUEXLIKDHJNB-FNDLEWIFSA-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-/t19-/m1/s1.
What are the key properties of [(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate?
[(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-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 [(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate is sourced from PubChem (CID 25021844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).