[(2R,3S)-3-methylnon-8-en-2-yl] pent-4-enoate

C15H26O2 — CID 162413117

IUPAC[(2R,3S)-3-methylnon-8-en-2-yl] pent-4-enoate
SMILESC=CCCCC[C@H](C)[C@@H](C)OC(=O)CCC=C
InChIInChI=1S/C15H26O2/c1-5-7-9-10-11-13(3)14(4)17-15(16)12-8-6-2/h5-6,13-14H,1-2,7-12H2,3-4H3/t13-,14+/m0/s1
InChIKeyHRMMSDSMGMBJAW-UONOGXRCSA-N
MW238.37 g/mol
LogP4.27
Rot. Bonds10

About [(2R,3S)-3-methylnon-8-en-2-yl] pent-4-enoate

[(2R,3S)-3-methylnon-8-en-2-yl] pent-4-enoate (PubChem CID 162413117) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is [(2R,3S)-3-methylnon-8-en-2-yl] pent-4-enoate.

Molecular Properties

Compound Name[(2R,3S)-3-methylnon-8-en-2-yl] pent-4-enoate
PubChem CID162413117
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name[(2R,3S)-3-methylnon-8-en-2-yl] pent-4-enoate
SMILESC=CCCCC[C@H](C)[C@@H](C)OC(=O)CCC=C
InChIInChI=1S/C15H26O2/c1-5-7-9-10-11-13(3)14(4)17-15(16)12-8-6-2/h5-6,13-14H,1-2,7-12H2,3-4H3/t13-,14+/m0/s1
InChIKeyHRMMSDSMGMBJAW-UONOGXRCSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Rhodinyl acetate
CID 8833
Rescalure
CID 10934002
Rhodinyl propionate
CID 25113548
Rhodinyl butyrate, (+-)-
CID 61093
(S)-3,7-Dimethyloct-7-enyl acetate
CID 23616650
Rhodinyl isovalerate
CID 25113547
Rhodinyl butyrate
CID 71587790
Rhodinyl isobutyrate
CID 71587859
3,7-Dimethyloct-7-enyl propanoate
CID 7781
Propanoic acid, 2-methyl-, 3,7-dimethyl-7-octenyl ester
CID 61085
3,7-Dimethyloct-7-EN-1-YL 3-methylbutanoate
CID 16204529
(3S,6R)-6-Isopropenyl-3-methyl-9-decen-1-yl acetate
CID 13229578

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-methylnon-8-en-2-yl] pent-4-enoate?
The IUPAC name of [(2R,3S)-3-methylnon-8-en-2-yl] pent-4-enoate (CID 162413117) is [(2R,3S)-3-methylnon-8-en-2-yl] pent-4-enoate.
What is the SMILES notation for [(2R,3S)-3-methylnon-8-en-2-yl] pent-4-enoate?
The canonical SMILES for [(2R,3S)-3-methylnon-8-en-2-yl] pent-4-enoate is C=CCCCC[C@H](C)[C@@H](C)OC(=O)CCC=C.
What is the InChIKey of [(2R,3S)-3-methylnon-8-en-2-yl] pent-4-enoate?
The InChIKey is HRMMSDSMGMBJAW-UONOGXRCSA-N. The full InChI is InChI=1S/C15H26O2/c1-5-7-9-10-11-13(3)14(4)17-15(16)12-8-6-2/h5-6,13-14H,1-2,7-12H2,3-4H3/t13-,14+/m0/s1.
What are the key properties of [(2R,3S)-3-methylnon-8-en-2-yl] pent-4-enoate?
[(2R,3S)-3-methylnon-8-en-2-yl] pent-4-enoate has a molecular weight of 238.37 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-methylnon-8-en-2-yl] pent-4-enoate is sourced from PubChem (CID 162413117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).