(E,4S,5R)-4-methyl-5-(oxan-2-yloxy)hept-2-enal

C13H22O3 — CID 11138840

IUPAC(E,4S,5R)-4-methyl-5-(oxan-2-yloxy)hept-2-enal
SMILESCC[C@@H](OC1CCCCO1)[C@@H](C)/C=C/C=O
InChIInChI=1S/C13H22O3/c1-3-12(11(2)7-6-9-14)16-13-8-4-5-10-15-13/h6-7,9,11-13H,3-5,8,10H2,1-2H3/b7-6+/t11-,12+,13?/m0/s1
InChIKeyVNCPOGPLJICQPZ-WUIPGVRXSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds6

About (E,4S,5R)-4-methyl-5-(oxan-2-yloxy)hept-2-enal

(E,4S,5R)-4-methyl-5-(oxan-2-yloxy)hept-2-enal (PubChem CID 11138840) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (E,4S,5R)-4-methyl-5-(oxan-2-yloxy)hept-2-enal.

Molecular Properties

Compound Name(E,4S,5R)-4-methyl-5-(oxan-2-yloxy)hept-2-enal
PubChem CID11138840
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(E,4S,5R)-4-methyl-5-(oxan-2-yloxy)hept-2-enal
SMILESCC[C@@H](OC1CCCCO1)[C@@H](C)/C=C/C=O
InChIInChI=1S/C13H22O3/c1-3-12(11(2)7-6-9-14)16-13-8-4-5-10-15-13/h6-7,9,11-13H,3-5,8,10H2,1-2H3/b7-6+/t11-,12+,13?/m0/s1
InChIKeyVNCPOGPLJICQPZ-WUIPGVRXSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(e)-7-Tetrahydropyranyloxy-2-heptenal
CID 14679963
(E)-6-(oxan-2-yloxy)hex-2-enal
CID 13596676
6-[(Oxan-2-yl)oxy]hex-2-enal
CID 53823922
(E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enal
CID 11183221
5-(1-Ethoxy-ethoxy)-4-methyl-hex-2-enal
CID 5366374
(Z)-6-(oxan-2-yloxy)hex-2-enal
CID 13596677
(E)-2-methyl-5-(oxan-2-yloxy)pent-2-enal
CID 15472805
7-[(Oxan-2-yl)oxy]hept-2-enal
CID 54196488
5-(Oxan-2-yloxy)pent-2-enal
CID 85557822
(3-Pent-1-enyloxan-2-yl) acetate
CID 140071801
(Z)-2-methyl-5-(oxan-2-yloxy)pent-2-enal
CID 10899604
(E,6R)-2,6-dimethyl-8-(oxan-2-yloxy)oct-2-enal
CID 11172840

Frequently Asked Questions

What is the IUPAC name of (E,4S,5R)-4-methyl-5-(oxan-2-yloxy)hept-2-enal?
The IUPAC name of (E,4S,5R)-4-methyl-5-(oxan-2-yloxy)hept-2-enal (CID 11138840) is (E,4S,5R)-4-methyl-5-(oxan-2-yloxy)hept-2-enal.
What is the SMILES notation for (E,4S,5R)-4-methyl-5-(oxan-2-yloxy)hept-2-enal?
The canonical SMILES for (E,4S,5R)-4-methyl-5-(oxan-2-yloxy)hept-2-enal is CC[C@@H](OC1CCCCO1)[C@@H](C)/C=C/C=O.
What is the InChIKey of (E,4S,5R)-4-methyl-5-(oxan-2-yloxy)hept-2-enal?
The InChIKey is VNCPOGPLJICQPZ-WUIPGVRXSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-12(11(2)7-6-9-14)16-13-8-4-5-10-15-13/h6-7,9,11-13H,3-5,8,10H2,1-2H3/b7-6+/t11-,12+,13?/m0/s1.
What are the key properties of (E,4S,5R)-4-methyl-5-(oxan-2-yloxy)hept-2-enal?
(E,4S,5R)-4-methyl-5-(oxan-2-yloxy)hept-2-enal has a molecular weight of 226.32 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R)-4-methyl-5-(oxan-2-yloxy)hept-2-enal is sourced from PubChem (CID 11138840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).