acetaldehyde;ethane;heptan-3-one;methane;(2E,7E)-nona-2,7-dien-4-one;(E)-oct-6-en-3-one

C40H88O5 — CID 161366081

IUPACacetaldehyde;ethane;heptan-3-one;methane;(2E,7E)-nona-2,7-dien-4-one;(E)-oct-6-en-3-one
SMILESC.C.C/C=C/CCC(=O)/C=C/C.C/C=C/CCC(=O)CC.CC.CC.CC.CC.CC.CC=O.CC=O.CCCCC(=O)CC
InChIInChI=1S/C9H14O.C8H14O.C7H14O.2C2H4O.5C2H6.2CH4/c1-3-5-6-8-9(10)7-4-2;1-3-5-6-7-8(9)4-2;1-3-5-6-7(8)4-2;2*1-2-3;5*1-2;;/h3-5,7H,6,8H2,1-2H3;3,5H,4,6-7H2,1-2H3;3-6H2,1-2H3;2*2H,1H3;5*1-2H3;2*1H4/b5-3+,7-4+;5-3+;;;;;;;;;;
InChIKeyVPVDKFLWSQGEFW-KOYIBRPCSA-N
MW649.14 g/mol
LogP13.78
Rot. Bonds12

About acetaldehyde;ethane;heptan-3-one;methane;(2E,7E)-nona-2,7-dien-4-one;(E)-oct-6-en-3-one

acetaldehyde;ethane;heptan-3-one;methane;(2E,7E)-nona-2,7-dien-4-one;(E)-oct-6-en-3-one (PubChem CID 161366081) has the molecular formula C40H88O5 and a molecular weight of 649.14 g/mol. Its IUPAC name is acetaldehyde;ethane;heptan-3-one;methane;(2E,7E)-nona-2,7-dien-4-one;(E)-oct-6-en-3-one.

Molecular Properties

Compound Nameacetaldehyde;ethane;heptan-3-one;methane;(2E,7E)-nona-2,7-dien-4-one;(E)-oct-6-en-3-one
PubChem CID161366081
Molecular FormulaC40H88O5
Molecular Weight649.14 g/mol
Exact Mass648.66
IUPAC Nameacetaldehyde;ethane;heptan-3-one;methane;(2E,7E)-nona-2,7-dien-4-one;(E)-oct-6-en-3-one
SMILESC.C.C/C=C/CCC(=O)/C=C/C.C/C=C/CCC(=O)CC.CC.CC.CC.CC.CC.CC=O.CC=O.CCCCC(=O)CC
InChIInChI=1S/C9H14O.C8H14O.C7H14O.2C2H4O.5C2H6.2CH4/c1-3-5-6-8-9(10)7-4-2;1-3-5-6-7-8(9)4-2;1-3-5-6-7(8)4-2;2*1-2-3;5*1-2;;/h3-5,7H,6,8H2,1-2H3;3,5H,4,6-7H2,1-2H3;3-6H2,1-2H3;2*2H,1H3;5*1-2H3;2*1H4/b5-3+,7-4+;5-3+;;;;;;;;;;
InChIKeyVPVDKFLWSQGEFW-KOYIBRPCSA-N
XLogP13.78
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.14
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

heptan-3-one;non-2-ene
CID 175423097
non-7-en-3-one
CID 56994302
undec-2-en-6-one;hydrochloride
CID 175086863
(E)-undec-9-en-3-one
CID 22074109
hexadec-6-en-3-one
CID 141403796
(2E,7E)-9-bromonona-2,7-dien-4-one
CID 143346548
nonadeca-2,12-dien-4-one
CID 151605854
tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066
undec-2-en-4-one
CID 54475106
non-7-en-4-one
CID 57110919
hex-4-en-3-one;methane;pentan-3-one
CID 160932179

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethane;heptan-3-one;methane;(2E,7E)-nona-2,7-dien-4-one;(E)-oct-6-en-3-one?
The IUPAC name of acetaldehyde;ethane;heptan-3-one;methane;(2E,7E)-nona-2,7-dien-4-one;(E)-oct-6-en-3-one (CID 161366081) is acetaldehyde;ethane;heptan-3-one;methane;(2E,7E)-nona-2,7-dien-4-one;(E)-oct-6-en-3-one.
What is the SMILES notation for acetaldehyde;ethane;heptan-3-one;methane;(2E,7E)-nona-2,7-dien-4-one;(E)-oct-6-en-3-one?
The canonical SMILES for acetaldehyde;ethane;heptan-3-one;methane;(2E,7E)-nona-2,7-dien-4-one;(E)-oct-6-en-3-one is C.C.C/C=C/CCC(=O)/C=C/C.C/C=C/CCC(=O)CC.CC.CC.CC.CC.CC.CC=O.CC=O.CCCCC(=O)CC.
What is the InChIKey of acetaldehyde;ethane;heptan-3-one;methane;(2E,7E)-nona-2,7-dien-4-one;(E)-oct-6-en-3-one?
The InChIKey is VPVDKFLWSQGEFW-KOYIBRPCSA-N. The full InChI is InChI=1S/C9H14O.C8H14O.C7H14O.2C2H4O.5C2H6.2CH4/c1-3-5-6-8-9(10)7-4-2;1-3-5-6-7-8(9)4-2;1-3-5-6-7(8)4-2;2*1-2-3;5*1-2;;/h3-5,7H,6,8H2,1-2H3;3,5H,4,6-7H2,1-2H3;3-6H2,1-2H3;2*2H,1H3;5*1-2H3;2*1H4/b5-3+,7-4+;5-3+;;;;;;;;;;.
What are the key properties of acetaldehyde;ethane;heptan-3-one;methane;(2E,7E)-nona-2,7-dien-4-one;(E)-oct-6-en-3-one?
acetaldehyde;ethane;heptan-3-one;methane;(2E,7E)-nona-2,7-dien-4-one;(E)-oct-6-en-3-one has a molecular weight of 649.14 g/mol, XLogP of 13.78, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;ethane;heptan-3-one;methane;(2E,7E)-nona-2,7-dien-4-one;(E)-oct-6-en-3-one is sourced from PubChem (CID 161366081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).