7-[2-(2-hydroxypropan-2-yl)phenyl]-5-methylheptanal

C17H26O2 — CID 90781656

IUPAC7-[2-(2-hydroxypropan-2-yl)phenyl]-5-methylheptanal
SMILESCC(CCCC=O)CCc1ccccc1C(C)(C)O
InChIInChI=1S/C17H26O2/c1-14(8-6-7-13-18)11-12-15-9-4-5-10-16(15)17(2,3)19/h4-5,9-10,13-14,19H,6-8,11-12H2,1-3H3
InChIKeyYSNIIVSKXNFUKQ-UHFFFAOYSA-N
MW262.39 g/mol
LogP3.85
Rot. Bonds8

About 7-[2-(2-hydroxypropan-2-yl)phenyl]-5-methylheptanal

7-[2-(2-hydroxypropan-2-yl)phenyl]-5-methylheptanal (PubChem CID 90781656) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 7-[2-(2-hydroxypropan-2-yl)phenyl]-5-methylheptanal.

Molecular Properties

Compound Name7-[2-(2-hydroxypropan-2-yl)phenyl]-5-methylheptanal
PubChem CID90781656
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name7-[2-(2-hydroxypropan-2-yl)phenyl]-5-methylheptanal
SMILESCC(CCCC=O)CCc1ccccc1C(C)(C)O
InChIInChI=1S/C17H26O2/c1-14(8-6-7-13-18)11-12-15-9-4-5-10-16(15)17(2,3)19/h4-5,9-10,13-14,19H,6-8,11-12H2,1-3H3
InChIKeyYSNIIVSKXNFUKQ-UHFFFAOYSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-hydroxypropan-2-yl)phenyl]-5-methylheptanal?
The IUPAC name of 7-[2-(2-hydroxypropan-2-yl)phenyl]-5-methylheptanal (CID 90781656) is 7-[2-(2-hydroxypropan-2-yl)phenyl]-5-methylheptanal.
What is the SMILES notation for 7-[2-(2-hydroxypropan-2-yl)phenyl]-5-methylheptanal?
The canonical SMILES for 7-[2-(2-hydroxypropan-2-yl)phenyl]-5-methylheptanal is CC(CCCC=O)CCc1ccccc1C(C)(C)O.
What is the InChIKey of 7-[2-(2-hydroxypropan-2-yl)phenyl]-5-methylheptanal?
The InChIKey is YSNIIVSKXNFUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-14(8-6-7-13-18)11-12-15-9-4-5-10-16(15)17(2,3)19/h4-5,9-10,13-14,19H,6-8,11-12H2,1-3H3.
What are the key properties of 7-[2-(2-hydroxypropan-2-yl)phenyl]-5-methylheptanal?
7-[2-(2-hydroxypropan-2-yl)phenyl]-5-methylheptanal has a molecular weight of 262.39 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-hydroxypropan-2-yl)phenyl]-5-methylheptanal is sourced from PubChem (CID 90781656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).