benzene;pentakis(4-ethylheptadecan-3-one)

C125H220O5 — CID 173426558

IUPACbenzene;pentakis(4-ethylheptadecan-3-one)
SMILESCCCCCCCCCCCCCC(CC)C(=O)CC.CCCCCCCCCCCCCC(CC)C(=O)CC.CCCCCCCCCCCCCC(CC)C(=O)CC.CCCCCCCCCCCCCC(CC)C(=O)CC.CCCCCCCCCCCCCC(CC)C(=O)CC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/5C19H38O.5C6H6/c5*1-4-7-8-9-10-11-12-13-14-15-16-17-18(5-2)19(20)6-3;5*1-2-4-6-5-3-1/h5*18H,4-17H2,1-3H3;5*1-6H
InChIKeyHFRKTWQKRPTGTJ-UHFFFAOYSA-N
MW1803.13 g/mol
LogP41.90
Rot. Bonds75

About benzene;pentakis(4-ethylheptadecan-3-one)

benzene;pentakis(4-ethylheptadecan-3-one) (PubChem CID 173426558) has the molecular formula C125H220O5 and a molecular weight of 1803.13 g/mol. Its IUPAC name is benzene;pentakis(4-ethylheptadecan-3-one).

Molecular Properties

Compound Namebenzene;pentakis(4-ethylheptadecan-3-one)
PubChem CID173426558
Molecular FormulaC125H220O5
Molecular Weight1803.13 g/mol
Exact Mass1801.70
IUPAC Namebenzene;pentakis(4-ethylheptadecan-3-one)
SMILESCCCCCCCCCCCCCC(CC)C(=O)CC.CCCCCCCCCCCCCC(CC)C(=O)CC.CCCCCCCCCCCCCC(CC)C(=O)CC.CCCCCCCCCCCCCC(CC)C(=O)CC.CCCCCCCCCCCCCC(CC)C(=O)CC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/5C19H38O.5C6H6/c5*1-4-7-8-9-10-11-12-13-14-15-16-17-18(5-2)19(20)6-3;5*1-2-4-6-5-3-1/h5*18H,4-17H2,1-3H3;5*1-6H
InChIKeyHFRKTWQKRPTGTJ-UHFFFAOYSA-N
XLogP41.90
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds75
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001803.13
LogP ≤ 541.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-ethyldecan-3-one
CID 134895926
2-ethyloctanoic acid;hexakis(hexane)
CID 173225823
(2R)-2-ethyldodecanoic acid
CID 98093060
5-ethylundecan-4-one
CID 11687075
7,10-diethylhexadecane-8,9-dione
CID 150805323
2-ethylhexanoic acid;hexadecane
CID 174408772
2-hexylnonanoic acid
CID 18521424
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecyloctacosanoic acid
CID 90897371
2-hexylpentacosanoic acid
CID 158257677

Frequently Asked Questions

What is the IUPAC name of benzene;pentakis(4-ethylheptadecan-3-one)?
The IUPAC name of benzene;pentakis(4-ethylheptadecan-3-one) (CID 173426558) is benzene;pentakis(4-ethylheptadecan-3-one).
What is the SMILES notation for benzene;pentakis(4-ethylheptadecan-3-one)?
The canonical SMILES for benzene;pentakis(4-ethylheptadecan-3-one) is CCCCCCCCCCCCCC(CC)C(=O)CC.CCCCCCCCCCCCCC(CC)C(=O)CC.CCCCCCCCCCCCCC(CC)C(=O)CC.CCCCCCCCCCCCCC(CC)C(=O)CC.CCCCCCCCCCCCCC(CC)C(=O)CC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;pentakis(4-ethylheptadecan-3-one)?
The InChIKey is HFRKTWQKRPTGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/5C19H38O.5C6H6/c5*1-4-7-8-9-10-11-12-13-14-15-16-17-18(5-2)19(20)6-3;5*1-2-4-6-5-3-1/h5*18H,4-17H2,1-3H3;5*1-6H.
What are the key properties of benzene;pentakis(4-ethylheptadecan-3-one)?
benzene;pentakis(4-ethylheptadecan-3-one) has a molecular weight of 1803.13 g/mol, XLogP of 41.90, 75 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;pentakis(4-ethylheptadecan-3-one) is sourced from PubChem (CID 173426558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).