(2E,7E)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)deca-2,7-dienal

C16H26O3 — CID 49797961

IUPAC(2E,7E)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)deca-2,7-dienal
SMILESC/C(=C\CCC1(OCCO1)C)/CCC/C(=C/C=O)/C
InChIInChI=1S/C16H26O3/c1-14(6-4-7-15(2)9-11-17)8-5-10-16(3)18-12-13-19-16/h8-9,11H,4-7,10,12-13H2,1-3H3/b14-8+,15-9+
InChIKeyBYLJLUKPFHTLRL-VOMDNODZSA-N
MW266.38 g/mol
LogP3.70
Rot. Bonds8

About (2E,7E)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)deca-2,7-dienal

(2E,7E)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)deca-2,7-dienal (PubChem CID 49797961) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (2E,7E)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)deca-2,7-dienal.

Molecular Properties

Compound Name(2E,7E)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)deca-2,7-dienal
PubChem CID49797961
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(2E,7E)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)deca-2,7-dienal
SMILESC/C(=C\CCC1(OCCO1)C)/CCC/C(=C/C=O)/C
InChIInChI=1S/C16H26O3/c1-14(6-4-7-15(2)9-11-17)8-5-10-16(3)18-12-13-19-16/h8-9,11H,4-7,10,12-13H2,1-3H3/b14-8+,15-9+
InChIKeyBYLJLUKPFHTLRL-VOMDNODZSA-N
XLogP3.70
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity336

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-methyl-2-[(E)-4-methylnon-3-enyl]-1,3-dioxolane
CID 12541153
(e)-3,7-Dimethyl-6,7-isopropylidenedioxy-2-octenal
CID 12971956
(z)-3,7-Dimethyl-6,7-isopropylidenedioxy-2-octenal
CID 12971957
2-methyl-2-[(Z)-4-methylnon-3-enyl]-1,3-dioxolane
CID 12541154
(E)-4-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-4-enal
CID 10899931
(E)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-2-enal
CID 10943137
2-(1,4-Dioxaspiro[4.5]decan-8-ylidene)acetaldehyde
CID 10943093
(2Z)-6-methyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hept-5-enal
CID 23466446
2-(4,8-Dimethyltrideca-3,7-dienyl)-2,4-dimethyl-1,3-dioxolane
CID 54539466
2-[(3E,7E)-4,8-dimethyltrideca-3,7-dienyl]-2,4-dimethyl-1,3-dioxolane
CID 67748804
2-Methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-2-enal
CID 71414103
2,2-Ethylenedioxy-6-formyl-10-methyl-5,9-undecadiene
CID 74054345

Frequently Asked Questions

What is the IUPAC name of (2E,7E)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)deca-2,7-dienal?
The IUPAC name of (2E,7E)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)deca-2,7-dienal (CID 49797961) is (2E,7E)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)deca-2,7-dienal.
What is the SMILES notation for (2E,7E)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)deca-2,7-dienal?
The canonical SMILES for (2E,7E)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)deca-2,7-dienal is C/C(=C\CCC1(OCCO1)C)/CCC/C(=C/C=O)/C.
What is the InChIKey of (2E,7E)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)deca-2,7-dienal?
The InChIKey is BYLJLUKPFHTLRL-VOMDNODZSA-N. The full InChI is InChI=1S/C16H26O3/c1-14(6-4-7-15(2)9-11-17)8-5-10-16(3)18-12-13-19-16/h8-9,11H,4-7,10,12-13H2,1-3H3/b14-8+,15-9+.
What are the key properties of (2E,7E)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)deca-2,7-dienal?
(2E,7E)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)deca-2,7-dienal has a molecular weight of 266.38 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)deca-2,7-dienal is sourced from PubChem (CID 49797961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).