(E)-3-methoxy-4-oxopentadec-2-enal

C16H28O3 — CID 102055866

IUPAC(E)-3-methoxy-4-oxopentadec-2-enal
SMILESCCCCCCCCCCCC(=O)/C(=C\C=O)OC
InChIInChI=1S/C16H28O3/c1-3-4-5-6-7-8-9-10-11-12-15(18)16(19-2)13-14-17/h13-14H,3-12H2,1-2H3/b16-13+
InChIKeyTUHQONHXAAXYHF-DTQAZKPQSA-N
MW268.40 g/mol
LogP4.21
Rot. Bonds13

About (E)-3-methoxy-4-oxopentadec-2-enal

(E)-3-methoxy-4-oxopentadec-2-enal (PubChem CID 102055866) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (E)-3-methoxy-4-oxopentadec-2-enal.

Molecular Properties

Compound Name(E)-3-methoxy-4-oxopentadec-2-enal
PubChem CID102055866
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(E)-3-methoxy-4-oxopentadec-2-enal
SMILESCCCCCCCCCCCC(=O)/C(=C\C=O)OC
InChIInChI=1S/C16H28O3/c1-3-4-5-6-7-8-9-10-11-12-15(18)16(19-2)13-14-17/h13-14H,3-12H2,1-2H3/b16-13+
InChIKeyTUHQONHXAAXYHF-DTQAZKPQSA-N
XLogP4.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Primin
CID 84800
3(2H)-Furanone, 5-methyl-2-octyl-
CID 529383
3(2H)-Furanone, 2-hexyl-5-methyl-
CID 566912
2-Methoxy-6-undecyl-1,4-benzoquinone
CID 44559530
2-Methoxy-6-pentadecylcyclohexa-2,5-diene-1,4-dione
CID 71345494
2-Methoxy-6-tridecyl-1,4-benzoquinone
CID 10087379
2,5-Dimethoxy-3-undecyl-[1,4]benzoquinone
CID 5086864
2,5-Dimethoxy-3-tridecyl-[1,4]benzoquinone
CID 145696
2,5-Dimethoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione
CID 13833994
3-Decyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 46189193
2,5-Dimethoxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione
CID 46189194
2,5-Dimethoxy-3-hexyl-2,5-cyclohexadiene-1,4-dione
CID 118733915

Frequently Asked Questions

What is the IUPAC name of (E)-3-methoxy-4-oxopentadec-2-enal?
The IUPAC name of (E)-3-methoxy-4-oxopentadec-2-enal (CID 102055866) is (E)-3-methoxy-4-oxopentadec-2-enal.
What is the SMILES notation for (E)-3-methoxy-4-oxopentadec-2-enal?
The canonical SMILES for (E)-3-methoxy-4-oxopentadec-2-enal is CCCCCCCCCCCC(=O)/C(=C\C=O)OC.
What is the InChIKey of (E)-3-methoxy-4-oxopentadec-2-enal?
The InChIKey is TUHQONHXAAXYHF-DTQAZKPQSA-N. The full InChI is InChI=1S/C16H28O3/c1-3-4-5-6-7-8-9-10-11-12-15(18)16(19-2)13-14-17/h13-14H,3-12H2,1-2H3/b16-13+.
What are the key properties of (E)-3-methoxy-4-oxopentadec-2-enal?
(E)-3-methoxy-4-oxopentadec-2-enal has a molecular weight of 268.40 g/mol, XLogP of 4.21, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methoxy-4-oxopentadec-2-enal is sourced from PubChem (CID 102055866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).