(3aS,4S,5S,7aR)-5-[(E)-prop-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde

C13H18O — CID 131244632

IUPAC(3aS,4S,5S,7aR)-5-[(E)-prop-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde
SMILESC/C=C/[C@H]1C=C[C@H]2CCC[C@@H]2[C@@H]1C=O
InChIInChI=1S/C13H18O/c1-2-4-10-7-8-11-5-3-6-12(11)13(10)9-14/h2,4,7-13H,3,5-6H2,1H3/b4-2+/t10-,11+,12-,13+/m0/s1
InChIKeyKRODXGPGTHLLRU-FGWGDBSZSA-N
MW190.29 g/mol
LogP2.98
Rot. Bonds2

About (3aS,4S,5S,7aR)-5-[(E)-prop-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde

(3aS,4S,5S,7aR)-5-[(E)-prop-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde (PubChem CID 131244632) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (3aS,4S,5S,7aR)-5-[(E)-prop-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde.

Molecular Properties

Compound Name(3aS,4S,5S,7aR)-5-[(E)-prop-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde
PubChem CID131244632
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(3aS,4S,5S,7aR)-5-[(E)-prop-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde
SMILESC/C=C/[C@H]1C=C[C@H]2CCC[C@@H]2[C@@H]1C=O
InChIInChI=1S/C13H18O/c1-2-4-10-7-8-11-5-3-6-12(11)13(10)9-14/h2,4,7-13H,3,5-6H2,1H3/b4-2+/t10-,11+,12-,13+/m0/s1
InChIKeyKRODXGPGTHLLRU-FGWGDBSZSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5S,7aR)-5-[(E)-prop-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde?
The IUPAC name of (3aS,4S,5S,7aR)-5-[(E)-prop-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde (CID 131244632) is (3aS,4S,5S,7aR)-5-[(E)-prop-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde.
What is the SMILES notation for (3aS,4S,5S,7aR)-5-[(E)-prop-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde?
The canonical SMILES for (3aS,4S,5S,7aR)-5-[(E)-prop-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde is C/C=C/[C@H]1C=C[C@H]2CCC[C@@H]2[C@@H]1C=O.
What is the InChIKey of (3aS,4S,5S,7aR)-5-[(E)-prop-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde?
The InChIKey is KRODXGPGTHLLRU-FGWGDBSZSA-N. The full InChI is InChI=1S/C13H18O/c1-2-4-10-7-8-11-5-3-6-12(11)13(10)9-14/h2,4,7-13H,3,5-6H2,1H3/b4-2+/t10-,11+,12-,13+/m0/s1.
What are the key properties of (3aS,4S,5S,7aR)-5-[(E)-prop-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde?
(3aS,4S,5S,7aR)-5-[(E)-prop-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde has a molecular weight of 190.29 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,7aR)-5-[(E)-prop-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde is sourced from PubChem (CID 131244632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).