ethyl 3-methyl-5-(6-methylhept-5-en-2-yloxy)pent-2-enoate

C16H28O3 — CID 573563

IUPACethyl 3-methyl-5-(6-methylhept-5-en-2-yloxy)pent-2-enoate
SMILESCCOC(=O)C=C(C)CCOC(C)CCC=C(C)C
InChIInChI=1S/C16H28O3/c1-6-18-16(17)12-14(4)10-11-19-15(5)9-7-8-13(2)3/h8,12,15H,6-7,9-11H2,1-5H3
InChIKeyRBPZFPNXTKJBDL-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.04
Rot. Bonds9

About ethyl 3-methyl-5-(6-methylhept-5-en-2-yloxy)pent-2-enoate

ethyl 3-methyl-5-(6-methylhept-5-en-2-yloxy)pent-2-enoate (PubChem CID 573563) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl 3-methyl-5-(6-methylhept-5-en-2-yloxy)pent-2-enoate.

Molecular Properties

Compound Nameethyl 3-methyl-5-(6-methylhept-5-en-2-yloxy)pent-2-enoate
PubChem CID573563
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethyl 3-methyl-5-(6-methylhept-5-en-2-yloxy)pent-2-enoate
SMILESCCOC(=O)C=C(C)CCOC(C)CCC=C(C)C
InChIInChI=1S/C16H28O3/c1-6-18-16(17)12-14(4)10-11-19-15(5)9-7-8-13(2)3/h8,12,15H,6-7,9-11H2,1-5H3
InChIKeyRBPZFPNXTKJBDL-UHFFFAOYSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Geranyl Acetate
CID 1549026
Methyl geranate
CID 5365910
Geranyl tiglate
CID 5367785
Neryl acetate
CID 1549025
Farnesyl acetate
CID 94403
Ethyl 3,7-dimethylocta-2,6-dienoate
CID 114614
Methyl farnesoate
CID 5275508
trans,trans-Farnesyl acetate
CID 638500
Ethyl 3,7-dimethyl-2,6-octadienoate
CID 5365917
4,8-Dimethyl-3,7-nonadien-2-ol acetate
CID 5365819
(,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate
CID 5980396
2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester
CID 5317247

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-(6-methylhept-5-en-2-yloxy)pent-2-enoate?
The IUPAC name of ethyl 3-methyl-5-(6-methylhept-5-en-2-yloxy)pent-2-enoate (CID 573563) is ethyl 3-methyl-5-(6-methylhept-5-en-2-yloxy)pent-2-enoate.
What is the SMILES notation for ethyl 3-methyl-5-(6-methylhept-5-en-2-yloxy)pent-2-enoate?
The canonical SMILES for ethyl 3-methyl-5-(6-methylhept-5-en-2-yloxy)pent-2-enoate is CCOC(=O)C=C(C)CCOC(C)CCC=C(C)C.
What is the InChIKey of ethyl 3-methyl-5-(6-methylhept-5-en-2-yloxy)pent-2-enoate?
The InChIKey is RBPZFPNXTKJBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-6-18-16(17)12-14(4)10-11-19-15(5)9-7-8-13(2)3/h8,12,15H,6-7,9-11H2,1-5H3.
What are the key properties of ethyl 3-methyl-5-(6-methylhept-5-en-2-yloxy)pent-2-enoate?
ethyl 3-methyl-5-(6-methylhept-5-en-2-yloxy)pent-2-enoate has a molecular weight of 268.40 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-(6-methylhept-5-en-2-yloxy)pent-2-enoate is sourced from PubChem (CID 573563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).