(2E,6E,10S)-10-(1,3-dioxolan-2-yl)-3,7,11-trimethyldodeca-2,6-dienal

C18H30O3 — CID 10661481

IUPAC(2E,6E,10S)-10-(1,3-dioxolan-2-yl)-3,7,11-trimethyldodeca-2,6-dienal
SMILESC/C(=C\C=O)CC/C=C(\C)CC[C@@H](C(C)C)C1OCCO1
InChIInChI=1S/C18H30O3/c1-14(2)17(18-20-12-13-21-18)9-8-15(3)6-5-7-16(4)10-11-19/h6,10-11,14,17-18H,5,7-9,12-13H2,1-4H3/b15-6+,16-10+/t17-/m0/s1
InChIKeyGOAUWZBDLFILDX-MRZNNCNYSA-N
MW294.43 g/mol
LogP4.28
Rot. Bonds9

About (2E,6E,10S)-10-(1,3-dioxolan-2-yl)-3,7,11-trimethyldodeca-2,6-dienal

(2E,6E,10S)-10-(1,3-dioxolan-2-yl)-3,7,11-trimethyldodeca-2,6-dienal (PubChem CID 10661481) has the molecular formula C18H30O3 and a molecular weight of 294.43 g/mol. Its IUPAC name is (2E,6E,10S)-10-(1,3-dioxolan-2-yl)-3,7,11-trimethyldodeca-2,6-dienal.

Molecular Properties

Compound Name(2E,6E,10S)-10-(1,3-dioxolan-2-yl)-3,7,11-trimethyldodeca-2,6-dienal
PubChem CID10661481
Molecular FormulaC18H30O3
Molecular Weight294.43 g/mol
Exact Mass294.22
IUPAC Name(2E,6E,10S)-10-(1,3-dioxolan-2-yl)-3,7,11-trimethyldodeca-2,6-dienal
SMILESC/C(=C\C=O)CC/C=C(\C)CC[C@@H](C(C)C)C1OCCO1
InChIInChI=1S/C18H30O3/c1-14(2)17(18-20-12-13-21-18)9-8-15(3)6-5-7-16(4)10-11-19/h6,10-11,14,17-18H,5,7-9,12-13H2,1-4H3/b15-6+,16-10+/t17-/m0/s1
InChIKeyGOAUWZBDLFILDX-MRZNNCNYSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 54.28
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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Frequently Asked Questions

What is the IUPAC name of (2E,6E,10S)-10-(1,3-dioxolan-2-yl)-3,7,11-trimethyldodeca-2,6-dienal?
The IUPAC name of (2E,6E,10S)-10-(1,3-dioxolan-2-yl)-3,7,11-trimethyldodeca-2,6-dienal (CID 10661481) is (2E,6E,10S)-10-(1,3-dioxolan-2-yl)-3,7,11-trimethyldodeca-2,6-dienal.
What is the SMILES notation for (2E,6E,10S)-10-(1,3-dioxolan-2-yl)-3,7,11-trimethyldodeca-2,6-dienal?
The canonical SMILES for (2E,6E,10S)-10-(1,3-dioxolan-2-yl)-3,7,11-trimethyldodeca-2,6-dienal is C/C(=C\C=O)CC/C=C(\C)CC[C@@H](C(C)C)C1OCCO1.
What is the InChIKey of (2E,6E,10S)-10-(1,3-dioxolan-2-yl)-3,7,11-trimethyldodeca-2,6-dienal?
The InChIKey is GOAUWZBDLFILDX-MRZNNCNYSA-N. The full InChI is InChI=1S/C18H30O3/c1-14(2)17(18-20-12-13-21-18)9-8-15(3)6-5-7-16(4)10-11-19/h6,10-11,14,17-18H,5,7-9,12-13H2,1-4H3/b15-6+,16-10+/t17-/m0/s1.
What are the key properties of (2E,6E,10S)-10-(1,3-dioxolan-2-yl)-3,7,11-trimethyldodeca-2,6-dienal?
(2E,6E,10S)-10-(1,3-dioxolan-2-yl)-3,7,11-trimethyldodeca-2,6-dienal has a molecular weight of 294.43 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10S)-10-(1,3-dioxolan-2-yl)-3,7,11-trimethyldodeca-2,6-dienal is sourced from PubChem (CID 10661481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).