6-pentoxy-3H-isochromene-1-carbaldehyde

C15H18O3 — CID 141005116

IUPAC6-pentoxy-3H-isochromene-1-carbaldehyde
SMILESCCCCCOc1ccc2c(c1)=CCOC=2C=O
InChIInChI=1S/C15H18O3/c1-2-3-4-8-17-13-5-6-14-12(10-13)7-9-18-15(14)11-16/h5-7,10-11H,2-4,8-9H2,1H3
InChIKeyRMEQBVMORQROKD-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.37
Rot. Bonds6

About 6-pentoxy-3H-isochromene-1-carbaldehyde

6-pentoxy-3H-isochromene-1-carbaldehyde (PubChem CID 141005116) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 6-pentoxy-3H-isochromene-1-carbaldehyde.

Molecular Properties

Compound Name6-pentoxy-3H-isochromene-1-carbaldehyde
PubChem CID141005116
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name6-pentoxy-3H-isochromene-1-carbaldehyde
SMILESCCCCCOc1ccc2c(c1)=CCOC=2C=O
InChIInChI=1S/C15H18O3/c1-2-3-4-8-17-13-5-6-14-12(10-13)7-9-18-15(14)11-16/h5-7,10-11H,2-4,8-9H2,1H3
InChIKeyRMEQBVMORQROKD-UHFFFAOYSA-N
XLogP1.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde
CID 57479876
2,7-Dihydrochromen-8-one
CID 66738258
1-(5-Cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanone
CID 66753469
1-(6-Cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanone
CID 66971106
5-(2-Methoxycyclohexa-1,3-dien-1-yl)-1,4-dioxine-2-carbaldehyde
CID 87151094
5-Cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde
CID 87187460
6-hydroxy-3H-isochromene-1-carbaldehyde
CID 141005114
ethane;2-[(3E,6E,8Z)-6-ethyl-5-methylidenedeca-1,3,6,8-tetraen-4-yl]oxyacetaldehyde
CID 143832921
2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde;ethane
CID 143832927
2-propyl-2H-pyran-6-carbaldehyde
CID 169987127
7-pentoxy-3H-isochromene-4-carbaldehyde
CID 174357014
3,3-Dimethyl-5,6,7,8-tetrahydroisochromene-1-carbaldehyde
CID 72192239

Frequently Asked Questions

What is the IUPAC name of 6-pentoxy-3H-isochromene-1-carbaldehyde?
The IUPAC name of 6-pentoxy-3H-isochromene-1-carbaldehyde (CID 141005116) is 6-pentoxy-3H-isochromene-1-carbaldehyde.
What is the SMILES notation for 6-pentoxy-3H-isochromene-1-carbaldehyde?
The canonical SMILES for 6-pentoxy-3H-isochromene-1-carbaldehyde is CCCCCOc1ccc2c(c1)=CCOC=2C=O.
What is the InChIKey of 6-pentoxy-3H-isochromene-1-carbaldehyde?
The InChIKey is RMEQBVMORQROKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-2-3-4-8-17-13-5-6-14-12(10-13)7-9-18-15(14)11-16/h5-7,10-11H,2-4,8-9H2,1H3.
What are the key properties of 6-pentoxy-3H-isochromene-1-carbaldehyde?
6-pentoxy-3H-isochromene-1-carbaldehyde has a molecular weight of 246.31 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentoxy-3H-isochromene-1-carbaldehyde is sourced from PubChem (CID 141005116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).