ethyl 4,4,5-trimethylhept-6-enoate;4,4,5-trimethylhept-6-enal

C22H40O3 — CID 161362311

IUPACethyl 4,4,5-trimethylhept-6-enoate;4,4,5-trimethylhept-6-enal
SMILESC=CC(C)C(C)(C)CCC(=O)OCC.C=CC(C)C(C)(C)CCC=O
InChIInChI=1S/C12H22O2.C10H18O/c1-6-10(3)12(4,5)9-8-11(13)14-7-2;1-5-9(2)10(3,4)7-6-8-11/h6,10H,1,7-9H2,2-5H3;5,8-9H,1,6-7H2,2-4H3
InChIKeyVPIPLISKNWSPDP-UHFFFAOYSA-N
MW352.56 g/mol
LogP5.99
Rot. Bonds11

About ethyl 4,4,5-trimethylhept-6-enoate;4,4,5-trimethylhept-6-enal

ethyl 4,4,5-trimethylhept-6-enoate;4,4,5-trimethylhept-6-enal (PubChem CID 161362311) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is ethyl 4,4,5-trimethylhept-6-enoate;4,4,5-trimethylhept-6-enal.

Molecular Properties

Compound Nameethyl 4,4,5-trimethylhept-6-enoate;4,4,5-trimethylhept-6-enal
PubChem CID161362311
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Nameethyl 4,4,5-trimethylhept-6-enoate;4,4,5-trimethylhept-6-enal
SMILESC=CC(C)C(C)(C)CCC(=O)OCC.C=CC(C)C(C)(C)CCC=O
InChIInChI=1S/C12H22O2.C10H18O/c1-6-10(3)12(4,5)9-8-11(13)14-7-2;1-5-9(2)10(3,4)7-6-8-11/h6,10H,1,7-9H2,2-5H3;5,8-9H,1,6-7H2,2-4H3
InChIKeyVPIPLISKNWSPDP-UHFFFAOYSA-N
XLogP5.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4,4,5-trimethylhept-6-enoate;4,4,5-trimethylhept-6-enal with MolForge

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Related Compounds

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CID 10080811
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CID 13618228
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CID 15311378
4-(2-Methylpent-4-en-2-yl)oxolan-2-one
CID 71366692
Ethyl 3-ethenyl-2-methylhexanoate
CID 85185648
Ethyl 3-methyl-3-propylpent-4-enoate
CID 129742711
Ethyl 3-ethyl-3-propylpent-4-enoate
CID 129743401
(z)-3-Hexenyl (e)-2-hexenyl (z)-3-hexenyl-2-methylbutyrate
CID 129775742
Cyclopropanecarboxylic acid, 3-(3-buten-2-yl)-3-methyl-, methyl ester
CID 549161
Ethyl 2,2-dimethyl-3-prop-2-enylcyclopropane-1-carboxylate
CID 588084
ethyl (2R)-2-[(2R)-3,3-dimethylbutan-2-yl]pent-4-enoate
CID 10013430
ethyl (2S)-2-[(2R)-3,3-dimethylbutan-2-yl]pent-4-enoate
CID 11820509

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,5-trimethylhept-6-enoate;4,4,5-trimethylhept-6-enal?
The IUPAC name of ethyl 4,4,5-trimethylhept-6-enoate;4,4,5-trimethylhept-6-enal (CID 161362311) is ethyl 4,4,5-trimethylhept-6-enoate;4,4,5-trimethylhept-6-enal.
What is the SMILES notation for ethyl 4,4,5-trimethylhept-6-enoate;4,4,5-trimethylhept-6-enal?
The canonical SMILES for ethyl 4,4,5-trimethylhept-6-enoate;4,4,5-trimethylhept-6-enal is C=CC(C)C(C)(C)CCC(=O)OCC.C=CC(C)C(C)(C)CCC=O.
What is the InChIKey of ethyl 4,4,5-trimethylhept-6-enoate;4,4,5-trimethylhept-6-enal?
The InChIKey is VPIPLISKNWSPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C10H18O/c1-6-10(3)12(4,5)9-8-11(13)14-7-2;1-5-9(2)10(3,4)7-6-8-11/h6,10H,1,7-9H2,2-5H3;5,8-9H,1,6-7H2,2-4H3.
What are the key properties of ethyl 4,4,5-trimethylhept-6-enoate;4,4,5-trimethylhept-6-enal?
ethyl 4,4,5-trimethylhept-6-enoate;4,4,5-trimethylhept-6-enal has a molecular weight of 352.56 g/mol, XLogP of 5.99, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5-trimethylhept-6-enoate;4,4,5-trimethylhept-6-enal is sourced from PubChem (CID 161362311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).