ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate

C17H32O2 — CID 129190929

IUPACethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate
SMILESCCOC(=O)CCC(C)(/C=C\CC(C)(C)CC)CC
InChIInChI=1S/C17H32O2/c1-7-16(4,5)12-10-13-17(6,8-2)14-11-15(18)19-9-3/h10,13H,7-9,11-12,14H2,1-6H3/b13-10-
InChIKeyBSMHDIFXGPAYPQ-RAXLEYEMSA-N
MW268.44 g/mol
LogP5.13
Rot. Bonds9

About ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate

ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate (PubChem CID 129190929) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate
PubChem CID129190929
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Nameethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate
SMILESCCOC(=O)CCC(C)(/C=C\CC(C)(C)CC)CC
InChIInChI=1S/C17H32O2/c1-7-16(4,5)12-10-13-17(6,8-2)14-11-15(18)19-9-3/h10,13H,7-9,11-12,14H2,1-6H3/b13-10-
InChIKeyBSMHDIFXGPAYPQ-RAXLEYEMSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
Citronellyl valerate
CID 61416
Chaulmoogric acid ethyl ester
CID 23615635
Hexyldecyl Oleate
CID 6433037
Octyldodecyl Oleate
CID 6436561
Ethylhexyl Oleate
CID 6438028
Butyloctyl Oleate
CID 71587487
Ethyl stearidonate
CID 6450798
Methyl 1-methylcyclohex-3-ene-1-carboxylate
CID 110867
2-Cyclopentene-1-acetic acid, ethyl ester
CID 10877336
Bis(cyclohex-3-en-1-ylmethyl) hexanedioate
CID 45071
Hexanedioic acid, 1,6-bis[(6-methyl-3-cyclohexen-1-yl)methyl] ester
CID 50215

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate?
The IUPAC name of ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate (CID 129190929) is ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate.
What is the SMILES notation for ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate?
The canonical SMILES for ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate is CCOC(=O)CCC(C)(/C=C\CC(C)(C)CC)CC.
What is the InChIKey of ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate?
The InChIKey is BSMHDIFXGPAYPQ-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H32O2/c1-7-16(4,5)12-10-13-17(6,8-2)14-11-15(18)19-9-3/h10,13H,7-9,11-12,14H2,1-6H3/b13-10-.
What are the key properties of ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate?
ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate has a molecular weight of 268.44 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate is sourced from PubChem (CID 129190929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).