2,4-bis(6-methylhept-5-en-2-yl)pent-2-enedial

C21H34O2 — CID 88812078

IUPAC2,4-bis(6-methylhept-5-en-2-yl)pent-2-enedial
SMILESCC(C)=CCCC(C)C(C=O)=CC(C=O)C(C)CCC=C(C)C
InChIInChI=1S/C21H34O2/c1-16(2)9-7-11-18(5)20(14-22)13-21(15-23)19(6)12-8-10-17(3)4/h9-10,13-15,18-20H,7-8,11-12H2,1-6H3
InChIKeyLCOJGOYDAGJARG-UHFFFAOYSA-N
MW318.50 g/mol
LogP5.69
Rot. Bonds11

About 2,4-bis(6-methylhept-5-en-2-yl)pent-2-enedial

2,4-bis(6-methylhept-5-en-2-yl)pent-2-enedial (PubChem CID 88812078) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 2,4-bis(6-methylhept-5-en-2-yl)pent-2-enedial.

Molecular Properties

Compound Name2,4-bis(6-methylhept-5-en-2-yl)pent-2-enedial
PubChem CID88812078
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name2,4-bis(6-methylhept-5-en-2-yl)pent-2-enedial
SMILESCC(C)=CCCC(C)C(C=O)=CC(C=O)C(C)CCC=C(C)C
InChIInChI=1S/C21H34O2/c1-16(2)9-7-11-18(5)20(14-22)13-21(15-23)19(6)12-8-10-17(3)4/h9-10,13-15,18-20H,7-8,11-12H2,1-6H3
InChIKeyLCOJGOYDAGJARG-UHFFFAOYSA-N
XLogP5.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 2,4-bis(6-methylhept-5-en-2-yl)pent-2-enedial with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-dimethylhept-5-enal
CID 158364508
2,6,10-trimethyl-5-oxoundec-9-enal
CID 101143441
1-hydroxy-3,7-dimethyloct-6-en-2-one
CID 15409470
2,4,8-trimethylnon-7-en-3-ol
CID 3015367
4,8-dimethylnon-7-en-3-ol
CID 3015366
4,5,9-trimethyldeca-3,8-dienoic acid
CID 175438930
7,8-dichloro-2,6-dimethyloct-2-ene
CID 154099751
(2S,3S)-2-chloro-3,7-dimethyloct-6-en-1-ol
CID 124706434
N,N-bis(6-methylhept-5-en-2-yl)formamide
CID 2867109
S-(6-methylhept-5-en-2-yl) ethanethioate
CID 10559479
3,7-dimethyl-2-propyloct-6-enoic acid
CID 91153556
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(6-methylhept-5-en-2-yl)pent-2-enedial?
The IUPAC name of 2,4-bis(6-methylhept-5-en-2-yl)pent-2-enedial (CID 88812078) is 2,4-bis(6-methylhept-5-en-2-yl)pent-2-enedial.
What is the SMILES notation for 2,4-bis(6-methylhept-5-en-2-yl)pent-2-enedial?
The canonical SMILES for 2,4-bis(6-methylhept-5-en-2-yl)pent-2-enedial is CC(C)=CCCC(C)C(C=O)=CC(C=O)C(C)CCC=C(C)C.
What is the InChIKey of 2,4-bis(6-methylhept-5-en-2-yl)pent-2-enedial?
The InChIKey is LCOJGOYDAGJARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-16(2)9-7-11-18(5)20(14-22)13-21(15-23)19(6)12-8-10-17(3)4/h9-10,13-15,18-20H,7-8,11-12H2,1-6H3.
What are the key properties of 2,4-bis(6-methylhept-5-en-2-yl)pent-2-enedial?
2,4-bis(6-methylhept-5-en-2-yl)pent-2-enedial has a molecular weight of 318.50 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(6-methylhept-5-en-2-yl)pent-2-enedial is sourced from PubChem (CID 88812078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).