(E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)pent-2-en-4-ynal

C19H26O3 — CID 88788499

IUPAC(E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)pent-2-en-4-ynal
SMILESCCCCCOC1C(=O)C(C)=C(C#C/C(C)=C/C=O)C1(C)C
InChIInChI=1S/C19H26O3/c1-6-7-8-13-22-18-17(21)15(3)16(19(18,4)5)10-9-14(2)11-12-20/h11-12,18H,6-8,13H2,1-5H3/b14-11+
InChIKeyYPODAPQCELRJLZ-SDNWHVSQSA-N
MW302.41 g/mol
LogP3.64
Rot. Bonds6

About (E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)pent-2-en-4-ynal

(E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)pent-2-en-4-ynal (PubChem CID 88788499) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)pent-2-en-4-ynal.

Molecular Properties

Compound Name(E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)pent-2-en-4-ynal
PubChem CID88788499
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)pent-2-en-4-ynal
SMILESCCCCCOC1C(=O)C(C)=C(C#C/C(C)=C/C=O)C1(C)C
InChIInChI=1S/C19H26O3/c1-6-7-8-13-22-18-17(21)15(3)16(19(18,4)5)10-9-14(2)11-12-20/h11-12,18H,6-8,13H2,1-5H3/b14-11+
InChIKeyYPODAPQCELRJLZ-SDNWHVSQSA-N
XLogP3.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 141339516
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CID 23255984
2-bromo-1,1-dimethyl-4-pentoxycyclobutane
CID 66346400
(2S,3R,5S)-3-butoxy-4-hydroxy-5-methoxy-4-methyloxolane-2-carbaldehyde
CID 90125447
3-butoxy-8-hydroxy-2,2-dimethyl-3H-chromen-4-one
CID 19850883
3-pentoxy-3H-furan-2-one
CID 70212085
dodecyl (Z)-3-hydroxybut-2-enoate
CID 102460979
4-decoxy-2,2,6,6-tetramethylpiperidine
CID 141105994
(4R)-4-nonoxyoxetan-2-one
CID 175477617
5-(4-hydroxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl)-3-methylpenta-2,4-dienal
CID 57047076
hexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate
CID 102357004
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol
CID 139609778

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)pent-2-en-4-ynal?
The IUPAC name of (E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)pent-2-en-4-ynal (CID 88788499) is (E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)pent-2-en-4-ynal.
What is the SMILES notation for (E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)pent-2-en-4-ynal?
The canonical SMILES for (E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)pent-2-en-4-ynal is CCCCCOC1C(=O)C(C)=C(C#C/C(C)=C/C=O)C1(C)C.
What is the InChIKey of (E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)pent-2-en-4-ynal?
The InChIKey is YPODAPQCELRJLZ-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H26O3/c1-6-7-8-13-22-18-17(21)15(3)16(19(18,4)5)10-9-14(2)11-12-20/h11-12,18H,6-8,13H2,1-5H3/b14-11+.
What are the key properties of (E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)pent-2-en-4-ynal?
(E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)pent-2-en-4-ynal has a molecular weight of 302.41 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)pent-2-en-4-ynal is sourced from PubChem (CID 88788499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).