(3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one

C40H58O3 — CID 54303273

IUPAC(3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one
SMILESCCCCCCCCCCCCCCCCCOc1ccc2cc(OCc3ccc(C(=O)C[C@H](C)CC)cc3)ccc2c1
InChIInChI=1S/C40H58O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-42-38-26-24-37-31-39(27-25-36(37)30-38)43-32-34-20-22-35(23-21-34)40(41)29-33(3)5-2/h20-27,30-31,33H,4-19,28-29,32H2,1-3H3/t33-/m1/s1
InChIKeySFSOQXVHAWOELQ-MGBGTMOVSA-N
MW586.90 g/mol
LogP12.29
Rot. Bonds24

About (3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one

(3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one (PubChem CID 54303273) has the molecular formula C40H58O3 and a molecular weight of 586.90 g/mol. Its IUPAC name is (3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one.

Molecular Properties

Compound Name(3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one
PubChem CID54303273
Molecular FormulaC40H58O3
Molecular Weight586.90 g/mol
Exact Mass586.44
IUPAC Name(3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one
SMILESCCCCCCCCCCCCCCCCCOc1ccc2cc(OCc3ccc(C(=O)C[C@H](C)CC)cc3)ccc2c1
InChIInChI=1S/C40H58O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-42-38-26-24-37-31-39(27-25-36(37)30-38)43-32-34-20-22-35(23-21-34)40(41)29-33(3)5-2/h20-27,30-31,33H,4-19,28-29,32H2,1-3H3/t33-/m1/s1
InChIKeySFSOQXVHAWOELQ-MGBGTMOVSA-N
XLogP12.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.90
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one with MolForge

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Related Compounds

(3R)-3-methyl-1-[4-[(6-octoxynaphthalen-1-yl)oxymethyl]phenyl]pentan-1-one
CID 57266006
[(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate
CID 14847649
[(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate
CID 14847695
[(2R)-2-methylbutyl] 4-[2-(6-decoxynaphthalen-2-yl)ethyl]benzoate
CID 14573552
[(2R)-2-methylbutyl] 4-[(6-heptadecoxynaphthalen-1-yl)oxymethyl]benzoate
CID 57219941
hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
CID 102327758
pentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
CID 102327755
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
3-methyl-1-(3-phenylmethoxyphenyl)pentan-1-one
CID 105091669
(2R)-2-methyl-1-[4-[2-(6-undecoxynaphthalen-2-yl)ethyl]phenyl]octan-1-one
CID 150153619
1-(4-ethoxyphenyl)-3-methylpentan-1-one
CID 13257676

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one?
The IUPAC name of (3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one (CID 54303273) is (3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one.
What is the SMILES notation for (3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one?
The canonical SMILES for (3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one is CCCCCCCCCCCCCCCCCOc1ccc2cc(OCc3ccc(C(=O)C[C@H](C)CC)cc3)ccc2c1.
What is the InChIKey of (3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one?
The InChIKey is SFSOQXVHAWOELQ-MGBGTMOVSA-N. The full InChI is InChI=1S/C40H58O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-42-38-26-24-37-31-39(27-25-36(37)30-38)43-32-34-20-22-35(23-21-34)40(41)29-33(3)5-2/h20-27,30-31,33H,4-19,28-29,32H2,1-3H3/t33-/m1/s1.
What are the key properties of (3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one?
(3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one has a molecular weight of 586.90 g/mol, XLogP of 12.29, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one is sourced from PubChem (CID 54303273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).