1-chloro-2-methylbenzene;ethane;formaldehyde;2-methyloctane;4-propylbenzaldehyde

C30H49ClO3 — CID 156811165

IUPAC1-chloro-2-methylbenzene;ethane;formaldehyde;2-methyloctane;4-propylbenzaldehyde
SMILESC=O.C=O.CC.CCCCCCC(C)C.CCCc1ccc(C=O)cc1.Cc1ccccc1Cl
InChIInChI=1S/C10H12O.C9H20.C7H7Cl.C2H6.2CH2O/c1-2-3-9-4-6-10(8-11)7-5-9;1-4-5-6-7-8-9(2)3;1-6-4-2-3-5-7(6)8;3*1-2/h4-8H,2-3H2,1H3;9H,4-8H2,1-3H3;2-5H,1H3;1-2H3;2*1H2
InChIKeyTZXLAQVIPXTRRT-UHFFFAOYSA-N
MW493.17 g/mol
LogP9.37
Rot. Bonds8

About 1-chloro-2-methylbenzene;ethane;formaldehyde;2-methyloctane;4-propylbenzaldehyde

1-chloro-2-methylbenzene;ethane;formaldehyde;2-methyloctane;4-propylbenzaldehyde (PubChem CID 156811165) has the molecular formula C30H49ClO3 and a molecular weight of 493.17 g/mol. Its IUPAC name is 1-chloro-2-methylbenzene;ethane;formaldehyde;2-methyloctane;4-propylbenzaldehyde.

Molecular Properties

Compound Name1-chloro-2-methylbenzene;ethane;formaldehyde;2-methyloctane;4-propylbenzaldehyde
PubChem CID156811165
Molecular FormulaC30H49ClO3
Molecular Weight493.17 g/mol
Exact Mass492.34
IUPAC Name1-chloro-2-methylbenzene;ethane;formaldehyde;2-methyloctane;4-propylbenzaldehyde
SMILESC=O.C=O.CC.CCCCCCC(C)C.CCCc1ccc(C=O)cc1.Cc1ccccc1Cl
InChIInChI=1S/C10H12O.C9H20.C7H7Cl.C2H6.2CH2O/c1-2-3-9-4-6-10(8-11)7-5-9;1-4-5-6-7-8-9(2)3;1-6-4-2-3-5-7(6)8;3*1-2/h4-8H,2-3H2,1H3;9H,4-8H2,1-3H3;2-5H,1H3;1-2H3;2*1H2
InChIKeyTZXLAQVIPXTRRT-UHFFFAOYSA-N
XLogP9.37
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.17
LogP ≤ 59.37
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

4-(7-methyloctyl)benzaldehyde
CID 173431651
ethane;4-pentylbenzaldehyde
CID 143882863
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503
4-[(3S)-3-methylheptyl]benzaldehyde
CID 89205133
heptane;4-(2-hydroxyethyl)benzaldehyde
CID 158446902
hexanoic acid;4-propylbenzaldehyde
CID 175009771
4-[(2S)-octan-2-yl]oxybenzaldehyde
CID 29003502
4-ethylbenzaldehyde;3-methyldodecan-2-one
CID 91065082
4-[1-(4-butylphenyl)ethenyl]benzaldehyde
CID 87673195
4-(4-hexylphenoxy)benzaldehyde
CID 142415162
4-(4-butylphenoxy)benzaldehyde
CID 10824839

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methylbenzene;ethane;formaldehyde;2-methyloctane;4-propylbenzaldehyde?
The IUPAC name of 1-chloro-2-methylbenzene;ethane;formaldehyde;2-methyloctane;4-propylbenzaldehyde (CID 156811165) is 1-chloro-2-methylbenzene;ethane;formaldehyde;2-methyloctane;4-propylbenzaldehyde.
What is the SMILES notation for 1-chloro-2-methylbenzene;ethane;formaldehyde;2-methyloctane;4-propylbenzaldehyde?
The canonical SMILES for 1-chloro-2-methylbenzene;ethane;formaldehyde;2-methyloctane;4-propylbenzaldehyde is C=O.C=O.CC.CCCCCCC(C)C.CCCc1ccc(C=O)cc1.Cc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-methylbenzene;ethane;formaldehyde;2-methyloctane;4-propylbenzaldehyde?
The InChIKey is TZXLAQVIPXTRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.C9H20.C7H7Cl.C2H6.2CH2O/c1-2-3-9-4-6-10(8-11)7-5-9;1-4-5-6-7-8-9(2)3;1-6-4-2-3-5-7(6)8;3*1-2/h4-8H,2-3H2,1H3;9H,4-8H2,1-3H3;2-5H,1H3;1-2H3;2*1H2.
What are the key properties of 1-chloro-2-methylbenzene;ethane;formaldehyde;2-methyloctane;4-propylbenzaldehyde?
1-chloro-2-methylbenzene;ethane;formaldehyde;2-methyloctane;4-propylbenzaldehyde has a molecular weight of 493.17 g/mol, XLogP of 9.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methylbenzene;ethane;formaldehyde;2-methyloctane;4-propylbenzaldehyde is sourced from PubChem (CID 156811165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).