7-heptoxy-2-propan-2-ylnaphthalene-1-carbaldehyde

C21H28O2 — CID 144570557

IUPAC7-heptoxy-2-propan-2-ylnaphthalene-1-carbaldehyde
SMILESCCCCCCCOc1ccc2ccc(C(C)C)c(C=O)c2c1
InChIInChI=1S/C21H28O2/c1-4-5-6-7-8-13-23-18-11-9-17-10-12-19(16(2)3)21(15-22)20(17)14-18/h9-12,14-16H,4-8,13H2,1-3H3
InChIKeyAYZRZASQYDUVCN-UHFFFAOYSA-N
MW312.45 g/mol
LogP6.12
Rot. Bonds9

About 7-heptoxy-2-propan-2-ylnaphthalene-1-carbaldehyde

7-heptoxy-2-propan-2-ylnaphthalene-1-carbaldehyde (PubChem CID 144570557) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 7-heptoxy-2-propan-2-ylnaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name7-heptoxy-2-propan-2-ylnaphthalene-1-carbaldehyde
PubChem CID144570557
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name7-heptoxy-2-propan-2-ylnaphthalene-1-carbaldehyde
SMILESCCCCCCCOc1ccc2ccc(C(C)C)c(C=O)c2c1
InChIInChI=1S/C21H28O2/c1-4-5-6-7-8-13-23-18-11-9-17-10-12-19(16(2)3)21(15-22)20(17)14-18/h9-12,14-16H,4-8,13H2,1-3H3
InChIKeyAYZRZASQYDUVCN-UHFFFAOYSA-N
XLogP6.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

7-heptoxyquinoline-3-carbaldehyde
CID 23600236
2,6,9,10-tetra(nonoxy)anthracene
CID 139930263
4-icosoxybenzaldehyde
CID 23127488
N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]hexan-1-amine
CID 60661709
4-hexoxy-2-hydroxybenzaldehyde
CID 13147236
2-heptoxynaphthalene-1-carbaldehyde
CID 43505602
2-(7-pentoxynaphthalen-1-yl)acetic acid
CID 19086042
4-hexoxy-3-propan-2-yl-5-prop-2-enylbenzaldehyde
CID 54850089
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde
CID 102190987
ethane;7-pentoxy-1H-quinolin-2-one
CID 144829550

Frequently Asked Questions

What is the IUPAC name of 7-heptoxy-2-propan-2-ylnaphthalene-1-carbaldehyde?
The IUPAC name of 7-heptoxy-2-propan-2-ylnaphthalene-1-carbaldehyde (CID 144570557) is 7-heptoxy-2-propan-2-ylnaphthalene-1-carbaldehyde.
What is the SMILES notation for 7-heptoxy-2-propan-2-ylnaphthalene-1-carbaldehyde?
The canonical SMILES for 7-heptoxy-2-propan-2-ylnaphthalene-1-carbaldehyde is CCCCCCCOc1ccc2ccc(C(C)C)c(C=O)c2c1.
What is the InChIKey of 7-heptoxy-2-propan-2-ylnaphthalene-1-carbaldehyde?
The InChIKey is AYZRZASQYDUVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-4-5-6-7-8-13-23-18-11-9-17-10-12-19(16(2)3)21(15-22)20(17)14-18/h9-12,14-16H,4-8,13H2,1-3H3.
What are the key properties of 7-heptoxy-2-propan-2-ylnaphthalene-1-carbaldehyde?
7-heptoxy-2-propan-2-ylnaphthalene-1-carbaldehyde has a molecular weight of 312.45 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-heptoxy-2-propan-2-ylnaphthalene-1-carbaldehyde is sourced from PubChem (CID 144570557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).