(3E)-hexa-1,3-diene;2-(2-propyl-1,3-dioxolan-2-yl)acetaldehyde

C14H24O3 — CID 91439148

IUPAC(3E)-hexa-1,3-diene;2-(2-propyl-1,3-dioxolan-2-yl)acetaldehyde
SMILESC=C/C=C/CC.CCCC1(CC=O)OCCO1
InChIInChI=1S/C8H14O3.C6H10/c1-2-3-8(4-5-9)10-6-7-11-8;1-3-5-6-4-2/h5H,2-4,6-7H2,1H3;3,5-6H,1,4H2,2H3/b;6-5+
InChIKeyQVQNZGATCPTEPJ-MXDQRGINSA-N
MW240.34 g/mol
LogP3.26
Rot. Bonds6

About (3E)-hexa-1,3-diene;2-(2-propyl-1,3-dioxolan-2-yl)acetaldehyde

(3E)-hexa-1,3-diene;2-(2-propyl-1,3-dioxolan-2-yl)acetaldehyde (PubChem CID 91439148) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (3E)-hexa-1,3-diene;2-(2-propyl-1,3-dioxolan-2-yl)acetaldehyde.

Molecular Properties

Compound Name(3E)-hexa-1,3-diene;2-(2-propyl-1,3-dioxolan-2-yl)acetaldehyde
PubChem CID91439148
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(3E)-hexa-1,3-diene;2-(2-propyl-1,3-dioxolan-2-yl)acetaldehyde
SMILESC=C/C=C/CC.CCCC1(CC=O)OCCO1
InChIInChI=1S/C8H14O3.C6H10/c1-2-3-8(4-5-9)10-6-7-11-8;1-3-5-6-4-2/h5H,2-4,6-7H2,1H3;3,5-6H,1,4H2,2H3/b;6-5+
InChIKeyQVQNZGATCPTEPJ-MXDQRGINSA-N
XLogP3.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde
CID 10922676
1-[2-[(E)-non-3-enyl]-1,3-dioxolan-2-yl]propan-2-one
CID 21301804
2-[(4E)-hepta-2,4,6-trienyl]-2-propyl-1,3-dioxolane;bis((3E)-hexa-1,3-diene);2-(2-propyl-1,3-dioxolan-2-yl)acetaldehyde;(8E)-undeca-6,8,10-trien-4-one
CID 161710227
2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]acetaldehyde
CID 11086315
2-[2-(4-Methylpent-3-enyl)-1,3-dioxolan-2-yl]acetaldehyde
CID 14271333
(4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde
CID 53247804

Frequently Asked Questions

What is the IUPAC name of (3E)-hexa-1,3-diene;2-(2-propyl-1,3-dioxolan-2-yl)acetaldehyde?
The IUPAC name of (3E)-hexa-1,3-diene;2-(2-propyl-1,3-dioxolan-2-yl)acetaldehyde (CID 91439148) is (3E)-hexa-1,3-diene;2-(2-propyl-1,3-dioxolan-2-yl)acetaldehyde.
What is the SMILES notation for (3E)-hexa-1,3-diene;2-(2-propyl-1,3-dioxolan-2-yl)acetaldehyde?
The canonical SMILES for (3E)-hexa-1,3-diene;2-(2-propyl-1,3-dioxolan-2-yl)acetaldehyde is C=C/C=C/CC.CCCC1(CC=O)OCCO1.
What is the InChIKey of (3E)-hexa-1,3-diene;2-(2-propyl-1,3-dioxolan-2-yl)acetaldehyde?
The InChIKey is QVQNZGATCPTEPJ-MXDQRGINSA-N. The full InChI is InChI=1S/C8H14O3.C6H10/c1-2-3-8(4-5-9)10-6-7-11-8;1-3-5-6-4-2/h5H,2-4,6-7H2,1H3;3,5-6H,1,4H2,2H3/b;6-5+.
What are the key properties of (3E)-hexa-1,3-diene;2-(2-propyl-1,3-dioxolan-2-yl)acetaldehyde?
(3E)-hexa-1,3-diene;2-(2-propyl-1,3-dioxolan-2-yl)acetaldehyde has a molecular weight of 240.34 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-hexa-1,3-diene;2-(2-propyl-1,3-dioxolan-2-yl)acetaldehyde is sourced from PubChem (CID 91439148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).