ethyl (2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dienoate;methane;(2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dien-1-ol

C29H54O3 — CID 158805114

IUPACethyl (2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dienoate;methane;(2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dien-1-ol
SMILESC.CCOC(=O)/C=C(\C)C/C=C/[C@H](C)[C@@H](C)CC.CC[C@H](C)[C@@H](C)/C=C/C/C(C)=C/CO
InChIInChI=1S/C15H26O2.C13H24O.CH4/c1-6-13(4)14(5)10-8-9-12(3)11-15(16)17-7-2;1-5-12(3)13(4)8-6-7-11(2)9-10-14;/h8,10-11,13-14H,6-7,9H2,1-5H3;6,8-9,12-14H,5,7,10H2,1-4H3;1H4/b10-8+,12-11+;8-6+,11-9+;/t13-,14-;12-,13-;/m00./s1
InChIKeyITZAJDDCPURHFS-DMUANGBQSA-N
MW450.75 g/mol
LogP8.31
Rot. Bonds13

About ethyl (2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dienoate;methane;(2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dien-1-ol

ethyl (2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dienoate;methane;(2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dien-1-ol (PubChem CID 158805114) has the molecular formula C29H54O3 and a molecular weight of 450.75 g/mol. Its IUPAC name is ethyl (2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dienoate;methane;(2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dien-1-ol.

Molecular Properties

Compound Nameethyl (2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dienoate;methane;(2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dien-1-ol
PubChem CID158805114
Molecular FormulaC29H54O3
Molecular Weight450.75 g/mol
Exact Mass450.41
IUPAC Nameethyl (2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dienoate;methane;(2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dien-1-ol
SMILESC.CCOC(=O)/C=C(\C)C/C=C/[C@H](C)[C@@H](C)CC.CC[C@H](C)[C@@H](C)/C=C/C/C(C)=C/CO
InChIInChI=1S/C15H26O2.C13H24O.CH4/c1-6-13(4)14(5)10-8-9-12(3)11-15(16)17-7-2;1-5-12(3)13(4)8-6-7-11(2)9-10-14;/h8,10-11,13-14H,6-7,9H2,1-5H3;6,8-9,12-14H,5,7,10H2,1-4H3;1H4/b10-8+,12-11+;8-6+,11-9+;/t13-,14-;12-,13-;/m00./s1
InChIKeyITZAJDDCPURHFS-DMUANGBQSA-N
XLogP8.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dienoate;methane;(2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dien-1-ol with MolForge

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Related Compounds

(2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dien-1-ol
CID 59516406
(E)-5,6-dimethyloct-3-enoic acid
CID 155168954
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (E)-5-amino-3-methylhept-2-enoate;hydrochloride
CID 170889429
(2E,5E,7S,8S)-3,7-dimethyl-8-triethylsilyloxydeca-2,5-dien-1-ol
CID 86618041
ethyl (Z)-4-amino-3-methylbut-2-enoate
CID 87890054
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456
ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996
bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]phosphane;(2R,3S)-2,3-dimethylpentanal;ethyl (E)-3-methyl-5-(1-phenyltetrazol-5-yl)sulfonylpent-2-enoate;ethyl (2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dienoate
CID 158654849
ethyl (E)-3-methyl-4-phosphanylbut-2-enoate
CID 88969909
ethyl 5-hydroxy-3,5-dimethylhex-2-enoate
CID 71444373
ethyl (2E,4E)-3-ethoxy-6-hydroxyocta-2,4-dienoate
CID 101021108

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dienoate;methane;(2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dien-1-ol?
The IUPAC name of ethyl (2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dienoate;methane;(2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dien-1-ol (CID 158805114) is ethyl (2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dienoate;methane;(2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dien-1-ol.
What is the SMILES notation for ethyl (2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dienoate;methane;(2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dien-1-ol?
The canonical SMILES for ethyl (2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dienoate;methane;(2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dien-1-ol is C.CCOC(=O)/C=C(\C)C/C=C/[C@H](C)[C@@H](C)CC.CC[C@H](C)[C@@H](C)/C=C/C/C(C)=C/CO.
What is the InChIKey of ethyl (2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dienoate;methane;(2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dien-1-ol?
The InChIKey is ITZAJDDCPURHFS-DMUANGBQSA-N. The full InChI is InChI=1S/C15H26O2.C13H24O.CH4/c1-6-13(4)14(5)10-8-9-12(3)11-15(16)17-7-2;1-5-12(3)13(4)8-6-7-11(2)9-10-14;/h8,10-11,13-14H,6-7,9H2,1-5H3;6,8-9,12-14H,5,7,10H2,1-4H3;1H4/b10-8+,12-11+;8-6+,11-9+;/t13-,14-;12-,13-;/m00./s1.
What are the key properties of ethyl (2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dienoate;methane;(2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dien-1-ol?
ethyl (2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dienoate;methane;(2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dien-1-ol has a molecular weight of 450.75 g/mol, XLogP of 8.31, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dienoate;methane;(2E,5E,7R,8S)-3,7,8-trimethyldeca-2,5-dien-1-ol is sourced from PubChem (CID 158805114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).