[(3S)-3,7-dimethyloct-7-enyl] 2-phenylacetate

C18H26O2 — CID 23623724

IUPAC[(3S)-3,7-dimethyloct-7-enyl] 2-phenylacetate
SMILESC=C(C)CCC[C@H](C)CCOC(=O)Cc1ccccc1
InChIInChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,10-11,16H,1,7-9,12-14H2,2-3H3/t16-/m0/s1
InChIKeySKZDJVXLRPCFQC-INIZCTEOSA-N
MW274.40 g/mol
LogP4.54
Rot. Bonds9

About [(3S)-3,7-dimethyloct-7-enyl] 2-phenylacetate

[(3S)-3,7-dimethyloct-7-enyl] 2-phenylacetate (PubChem CID 23623724) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is [(3S)-3,7-dimethyloct-7-enyl] 2-phenylacetate.

Molecular Properties

Compound Name[(3S)-3,7-dimethyloct-7-enyl] 2-phenylacetate
PubChem CID23623724
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name[(3S)-3,7-dimethyloct-7-enyl] 2-phenylacetate
SMILESC=C(C)CCC[C@H](C)CCOC(=O)Cc1ccccc1
InChIInChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,10-11,16H,1,7-9,12-14H2,2-3H3/t16-/m0/s1
InChIKeySKZDJVXLRPCFQC-INIZCTEOSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(3S)-3,7-dimethyloct-7-enyl] 2-phenylacetate?
The IUPAC name of [(3S)-3,7-dimethyloct-7-enyl] 2-phenylacetate (CID 23623724) is [(3S)-3,7-dimethyloct-7-enyl] 2-phenylacetate.
What is the SMILES notation for [(3S)-3,7-dimethyloct-7-enyl] 2-phenylacetate?
The canonical SMILES for [(3S)-3,7-dimethyloct-7-enyl] 2-phenylacetate is C=C(C)CCC[C@H](C)CCOC(=O)Cc1ccccc1.
What is the InChIKey of [(3S)-3,7-dimethyloct-7-enyl] 2-phenylacetate?
The InChIKey is SKZDJVXLRPCFQC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,10-11,16H,1,7-9,12-14H2,2-3H3/t16-/m0/s1.
What are the key properties of [(3S)-3,7-dimethyloct-7-enyl] 2-phenylacetate?
[(3S)-3,7-dimethyloct-7-enyl] 2-phenylacetate has a molecular weight of 274.40 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,7-dimethyloct-7-enyl] 2-phenylacetate is sourced from PubChem (CID 23623724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).