[(3S)-3,7-dimethyloct-7-enyl] formate

C11H20O2 — CID 15774941

IUPAC[(3S)-3,7-dimethyloct-7-enyl] formate
SMILESC=C(C)CCC[C@H](C)CCOC=O
InChIInChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h9,11H,1,4-8H2,2-3H3/t11-/m0/s1
InChIKeyVMBKZHMLQXCNCP-NSHDSACASA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds8

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

[(3S)-3,7-dimethyloct-7-enyl] formate (PubChem CID 15774941) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is [(3S)-3,7-dimethyloct-7-enyl] formate.

Molecular Properties

Compound Name[(3S)-3,7-dimethyloct-7-enyl] formate
PubChem CID15774941
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name[(3S)-3,7-dimethyloct-7-enyl] formate
SMILESC=C(C)CCC[C@H](C)CCOC=O
InChIInChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h9,11H,1,4-8H2,2-3H3/t11-/m0/s1
InChIKeyVMBKZHMLQXCNCP-NSHDSACASA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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] formate?
The IUPAC name of [(3S)-3,7-dimethyloct-7-enyl] formate (CID 15774941) is [(3S)-3,7-dimethyloct-7-enyl] formate.
What is the SMILES notation for [(3S)-3,7-dimethyloct-7-enyl] formate?
The canonical SMILES for [(3S)-3,7-dimethyloct-7-enyl] formate is C=C(C)CCC[C@H](C)CCOC=O.
What is the InChIKey of [(3S)-3,7-dimethyloct-7-enyl] formate?
The InChIKey is VMBKZHMLQXCNCP-NSHDSACASA-N. The full InChI is InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h9,11H,1,4-8H2,2-3H3/t11-/m0/s1.
What are the key properties of [(3S)-3,7-dimethyloct-7-enyl] formate?
[(3S)-3,7-dimethyloct-7-enyl] formate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 8 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] formate is sourced from PubChem (CID 15774941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).